Molecule SMILES: CCC(N)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.76532, 0.74026, 0.65193
Dipole moment mu (Debye): 7.6191
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1709.562
Zero-point vibrational energy (Hartree): 0.157876
Internal energy at 0 K (Hartree): -456.399207
Internal energy at 298.15 K (Hartree): -456.388932
Enthalpy at 298.15 K (Hartree): -456.387988
Free energy at 298.15 K (Hartree): -456.435881
Heat capacity at 298.15 K (cal/mol K): 36.189
Atomization energy at 0 K (kcal/mol): -1798.275759133
Atomization energy at 298.15 K (kcal/mol): -1808.7137438391
Atomization enthalpy at 298.15 K (kcal/mol): -1819.382651857
Atomization free energy at 298.15 K (kcal/mol): -1671.161888512