Molecule SMILES: CC1[NH2+]C(C)C1C([O-])=O
Rotational constants A, B, C (GHz): 1.83959, 1.79177, 1.16818
Dipole moment mu (Debye): 5.4058
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1145.8711
Zero-point vibrational energy (Hartree): 0.171423
Internal energy at 0 K (Hartree): -440.310662
Internal energy at 298.15 K (Hartree): -440.301688
Enthalpy at 298.15 K (Hartree): -440.300743
Free energy at 298.15 K (Hartree): -440.344063
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1891.3171460721
Atomization energy at 298.15 K (kcal/mol): -1903.4607002401
Atomization enthalpy at 298.15 K (kcal/mol): -1914.7219767541
Atomization free energy at 298.15 K (kcal/mol): -1755.7720645271