Molecule SMILES: C[NH2+]C(C)C(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.7275, 1.00641, 0.81952
Dipole moment mu (Debye): 14.7487
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1464.3525
Zero-point vibrational energy (Hartree): 0.192626
Internal energy at 0 K (Hartree): -441.457007
Internal energy at 298.15 K (Hartree): -441.44623
Enthalpy at 298.15 K (Hartree): -441.445286
Free energy at 298.15 K (Hartree): -441.493376
Heat capacity at 298.15 K (cal/mol K): 38.827
Atomization energy at 0 K (kcal/mol): -1982.807330763
Atomization energy at 298.15 K (kcal/mol): -1995.5965916921
Atomization enthalpy at 298.15 K (kcal/mol): -2008.0444877251
Atomization free energy at 298.15 K (kcal/mol): -1835.7537341581