Molecule SMILES: CC(C)C[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.37222, 0.72186, 0.67751
Dipole moment mu (Debye): 5.3741
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1749.2149
Zero-point vibrational energy (Hartree): 0.193204
Internal energy at 0 K (Hartree): -441.523465
Internal energy at 298.15 K (Hartree): -441.513011
Enthalpy at 298.15 K (Hartree): -441.512067
Free energy at 298.15 K (Hartree): -441.560049
Heat capacity at 298.15 K (cal/mol K): 37.665
Atomization energy at 0 K (kcal/mol): -2024.5103238851
Atomization energy at 298.15 K (kcal/mol): -2037.5022702211
Atomization enthalpy at 298.15 K (kcal/mol): -2049.950166254
Atomization free energy at 298.15 K (kcal/mol): -1877.591641715