Molecule SMILES: C[NH2+]CCC([O-])=O
Rotational constants A, B, C (GHz): 6.16631, 1.45706, 1.25058
Dipole moment mu (Debye): 6.1962
Isotropic polarizability alpha (Bohr^3): 57.97
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 945.5531
Zero-point vibrational energy (Hartree): 0.137311
Internal energy at 0 K (Hartree): -362.946707
Internal energy at 298.15 K (Hartree): -362.939101
Enthalpy at 298.15 K (Hartree): -362.938157
Free energy at 298.15 K (Hartree): -362.978786
Heat capacity at 298.15 K (cal/mol K): 26.832
Atomization energy at 0 K (kcal/mol): -1470.9708297871
Atomization energy at 298.15 K (kcal/mol): -1480.4173502731
Atomization enthalpy at 298.15 K (kcal/mol): -1489.308525294
Atomization free energy at 298.15 K (kcal/mol): -1366.2213799261