Molecule SMILES: CC(C)(C[NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.31608, 0.89785, 0.84637
Dipole moment mu (Debye): 19.0492
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.1478
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1053
Electronic spatial extent r2 (Bohr^2): 1450.4749
Zero-point vibrational energy (Hartree): 0.192349
Internal energy at 0 K (Hartree): -441.435529
Internal energy at 298.15 K (Hartree): -441.425032
Enthalpy at 298.15 K (Hartree): -441.424088
Free energy at 298.15 K (Hartree): -441.470939
Heat capacity at 298.15 K (cal/mol K): 39.124
Atomization energy at 0 K (kcal/mol): -1969.3296924611
Atomization energy at 298.15 K (kcal/mol): -1982.2946559101
Atomization enthalpy at 298.15 K (kcal/mol): -1994.742551943
Atomization free energy at 298.15 K (kcal/mol): -1821.674314725