Molecule SMILES: C[NH2+]CC(C)(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.72431, 0.9833, 0.86887
Dipole moment mu (Debye): 14.8345
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.1661
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1444.5281
Zero-point vibrational energy (Hartree): 0.192271
Internal energy at 0 K (Hartree): -441.455378
Internal energy at 298.15 K (Hartree): -441.444443
Enthalpy at 298.15 K (Hartree): -441.443499
Free energy at 298.15 K (Hartree): -441.491722
Heat capacity at 298.15 K (cal/mol K): 39.252
Atomization energy at 0 K (kcal/mol): -1981.7851186021
Atomization energy at 298.15 K (kcal/mol): -1994.4752331091
Atomization enthalpy at 298.15 K (kcal/mol): -2006.923129142
Atomization free energy at 298.15 K (kcal/mol): -1834.7158342721