Molecule SMILES: CC[NH+](C)C(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.22021, 1.16706, 0.98055
Dipole moment mu (Debye): 4.8714
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1350.2208
Zero-point vibrational energy (Hartree): 0.19238
Internal energy at 0 K (Hartree): -441.516372
Internal energy at 298.15 K (Hartree): -441.505756
Enthalpy at 298.15 K (Hartree): -441.504811
Free energy at 298.15 K (Hartree): -441.552278
Heat capacity at 298.15 K (cal/mol K): 38.316
Atomization energy at 0 K (kcal/mol): -2020.0594025481
Atomization energy at 298.15 K (kcal/mol): -2032.9496924261
Atomization enthalpy at 298.15 K (kcal/mol): -2045.3969609501
Atomization free energy at 298.15 K (kcal/mol): -1872.7152692761