Molecule SMILES: CCC([NH3+])(CO)C([O-])=O
Rotational constants A, B, C (GHz): 1.96873, 1.42949, 1.18147
Dipole moment mu (Debye): 3.8225
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1180.5661
Zero-point vibrational energy (Hartree): 0.170122
Internal energy at 0 K (Hartree): -477.459755
Internal energy at 298.15 K (Hartree): -477.449626
Enthalpy at 298.15 K (Hartree): -477.448682
Free energy at 298.15 K (Hartree): -477.494827
Heat capacity at 298.15 K (cal/mol K): 37.2
Atomization energy at 0 K (kcal/mol): -1848.1984926461
Atomization energy at 298.15 K (kcal/mol): -1859.6166464101
Atomization enthalpy at 298.15 K (kcal/mol): -1870.8785504331
Atomization free energy at 298.15 K (kcal/mol): -1713.4459549681