Molecule SMILES: CC(N)=[NH+]CCC([O-])=O
Rotational constants A, B, C (GHz): 3.75057, 0.88544, 0.75885
Dipole moment mu (Debye): 8.4196
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1488.5552
Zero-point vibrational energy (Hartree): 0.158596
Internal energy at 0 K (Hartree): -456.402097
Internal energy at 298.15 K (Hartree): -456.392093
Enthalpy at 298.15 K (Hartree): -456.391149
Free energy at 298.15 K (Hartree): -456.438208
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -1800.0892601431
Atomization energy at 298.15 K (kcal/mol): -1810.697299788
Atomization enthalpy at 298.15 K (kcal/mol): -1821.366207806
Atomization free energy at 298.15 K (kcal/mol): -1672.622101955