Molecule SMILES: C[NH2+]C(C(C)C)C([O-])=O
Rotational constants A, B, C (GHz): 1.87448, 1.34381, 1.07897
Dipole moment mu (Debye): 4.8992
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1296.8742
Zero-point vibrational energy (Hartree): 0.192926
Internal energy at 0 K (Hartree): -441.522937
Internal energy at 298.15 K (Hartree): -441.512358
Enthalpy at 298.15 K (Hartree): -441.511414
Free energy at 298.15 K (Hartree): -441.558609
Heat capacity at 298.15 K (cal/mol K): 38.342
Atomization energy at 0 K (kcal/mol): -2024.1789991331
Atomization energy at 298.15 K (kcal/mol): -2037.0925068441
Atomization enthalpy at 298.15 K (kcal/mol): -2049.5404028771
Atomization free energy at 298.15 K (kcal/mol): -1876.6880287551