Molecule SMILES: C[NH2+]CCC(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.58824, 1.00203, 0.77526
Dipole moment mu (Debye): 6.2384
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1529.3305
Zero-point vibrational energy (Hartree): 0.193928
Internal energy at 0 K (Hartree): -441.523949
Internal energy at 298.15 K (Hartree): -441.51373
Enthalpy at 298.15 K (Hartree): -441.512786
Free energy at 298.15 K (Hartree): -441.559639
Heat capacity at 298.15 K (cal/mol K): 37.034
Atomization energy at 0 K (kcal/mol): -2024.8140382411
Atomization energy at 298.15 K (kcal/mol): -2037.9534491921
Atomization enthalpy at 298.15 K (kcal/mol): -2050.4013452251
Atomization free energy at 298.15 K (kcal/mol): -1877.3343630251