Molecule SMILES: CC1([NH2+]CC=C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.64412, 1.40473, 1.2758
Dipole moment mu (Debye): 5.2336
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1075.615
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -439.129978
Internal energy at 298.15 K (Hartree): -439.121596
Enthalpy at 298.15 K (Hartree): -439.120652
Free energy at 298.15 K (Hartree): -439.163157
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1778.2789298301
Atomization energy at 298.15 K (kcal/mol): -1789.0168638381
Atomization enthalpy at 298.15 K (kcal/mol): -1799.0927758511
Atomization free energy at 298.15 K (kcal/mol): -1655.9655030591