Molecule SMILES: CC(C[NH+](C)C)C([O-])=O
Rotational constants A, B, C (GHz): 2.91652, 0.86107, 0.78087
Dipole moment mu (Debye): 15.4536
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.1631
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1560.8936
Zero-point vibrational energy (Hartree): 0.192533
Internal energy at 0 K (Hartree): -441.448746
Internal energy at 298.15 K (Hartree): -441.437845
Enthalpy at 298.15 K (Hartree): -441.4369
Free energy at 298.15 K (Hartree): -441.486336
Heat capacity at 298.15 K (cal/mol K): 38.552
Atomization energy at 0 K (kcal/mol): -1977.6234789141
Atomization energy at 298.15 K (kcal/mol): -1990.3349287271
Atomization enthalpy at 298.15 K (kcal/mol): -2002.782197251
Atomization free energy at 298.15 K (kcal/mol): -1831.3360707981