Molecule SMILES: [NH3+]CCC([O-])=O
Rotational constants A, B, C (GHz): 8.91475, 1.86414, 1.62849
Dipole moment mu (Debye): 14.8809
Isotropic polarizability alpha (Bohr^3): 54.51
HOMO energy (Hartree): -0.167
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1338
Electronic spatial extent r2 (Bohr^2): 714.9069
Zero-point vibrational energy (Hartree): 0.107753
Internal energy at 0 K (Hartree): -323.582949
Internal energy at 298.15 K (Hartree): -323.575941
Enthalpy at 298.15 K (Hartree): -323.574996
Free energy at 298.15 K (Hartree): -323.614532
Heat capacity at 298.15 K (cal/mol K): 23.572
Atomization energy at 0 K (kcal/mol): -1146.900081827
Atomization energy at 298.15 K (kcal/mol): -1154.0555669541
Atomization enthalpy at 298.15 K (kcal/mol): -1161.16775396
Atomization free energy at 298.15 K (kcal/mol): -1064.3374676791