Molecule SMILES: C[NH2+]C(C)CCC([O-])=O
Rotational constants A, B, C (GHz): 2.66948, 0.95427, 0.75576
Dipole moment mu (Debye): 6.8118
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1547.0686
Zero-point vibrational energy (Hartree): 0.193622
Internal energy at 0 K (Hartree): -441.525257
Internal energy at 298.15 K (Hartree): -441.514962
Enthalpy at 298.15 K (Hartree): -441.514017
Free energy at 298.15 K (Hartree): -441.56112
Heat capacity at 298.15 K (cal/mol K): 37.231
Atomization energy at 0 K (kcal/mol): -2025.6348200131
Atomization energy at 298.15 K (kcal/mol): -2038.7265402801
Atomization enthalpy at 298.15 K (kcal/mol): -2051.1738088041
Atomization free energy at 298.15 K (kcal/mol): -1878.2637038541