Molecule SMILES: CC(C)C12CC(N1)C2=O
Rotational constants A, B, C (GHz): 2.53704, 1.45217, 1.13851
Dipole moment mu (Debye): 3.4104
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1156.5118
Zero-point vibrational energy (Hartree): 0.169849
Internal energy at 0 K (Hartree): -403.09996
Internal energy at 298.15 K (Hartree): -403.09095
Enthalpy at 298.15 K (Hartree): -403.090006
Free energy at 298.15 K (Hartree): -403.133812
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1895.7755975171
Atomization energy at 298.15 K (kcal/mol): -1907.8971888701
Atomization enthalpy at 298.15 K (kcal/mol): -1919.159092893
Atomization free energy at 298.15 K (kcal/mol): -1760.7695462031