Molecule SMILES: CC(C)(C1C[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 1.59193, 1.00135, 0.72634
Dipole moment mu (Debye): 1.4473
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1635.459
Zero-point vibrational energy (Hartree): 0.166326
Internal energy at 0 K (Hartree): -440.344839
Internal energy at 298.15 K (Hartree): -440.332508
Enthalpy at 298.15 K (Hartree): -440.331564
Free energy at 298.15 K (Hartree): -440.38613
Heat capacity at 298.15 K (cal/mol K): 39.7
Atomization energy at 0 K (kcal/mol): -1912.7635211651
Atomization energy at 298.15 K (kcal/mol): -1922.8005276201
Atomization enthalpy at 298.15 K (kcal/mol): -1934.062431643
Atomization free energy at 298.15 K (kcal/mol): -1782.16948563