Molecule SMILES: CC([NH3+])CC(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.35672, 1.15669, 0.87074
Dipole moment mu (Debye): 6.5533
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1397.2122
Zero-point vibrational energy (Hartree): 0.193878
Internal energy at 0 K (Hartree): -441.531706
Internal energy at 298.15 K (Hartree): -441.521517
Enthalpy at 298.15 K (Hartree): -441.520573
Free energy at 298.15 K (Hartree): -441.567016
Heat capacity at 298.15 K (cal/mol K): 37.871
Atomization energy at 0 K (kcal/mol): -2029.6816255541
Atomization energy at 298.15 K (kcal/mol): -2042.8398617751
Atomization enthalpy at 298.15 K (kcal/mol): -2055.2877578081
Atomization free energy at 298.15 K (kcal/mol): -1881.9634969181