Molecule SMILES: C[NH2+]C(C)(C)CC([O-])=O
Rotational constants A, B, C (GHz): 3.24549, 0.9026, 0.84591
Dipole moment mu (Debye): 14.9986
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1675
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1463.8617
Zero-point vibrational energy (Hartree): 0.192159
Internal energy at 0 K (Hartree): -441.459089
Internal energy at 298.15 K (Hartree): -441.448456
Enthalpy at 298.15 K (Hartree): -441.447512
Free energy at 298.15 K (Hartree): -441.494774
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -1984.1138045011
Atomization energy at 298.15 K (kcal/mol): -1996.9934267261
Atomization enthalpy at 298.15 K (kcal/mol): -2009.4413227591
Atomization free energy at 298.15 K (kcal/mol): -1836.6309917401