Molecule SMILES: CC12CC1CC(C=O)=C2
Rotational constants A, B, C (GHz): 3.96491, 1.05934, 0.93416
Dipole moment mu (Debye): 3.7206
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1288.2667
Zero-point vibrational energy (Hartree): 0.159195
Internal energy at 0 K (Hartree): -385.913137
Internal energy at 298.15 K (Hartree): -385.904803
Enthalpy at 298.15 K (Hartree): -385.903859
Free energy at 298.15 K (Hartree): -385.945915
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1927.4892748681
Atomization energy at 298.15 K (kcal/mol): -1939.1471370701
Atomization enthalpy at 298.15 K (kcal/mol): -1949.816045088
Atomization free energy at 298.15 K (kcal/mol): -1798.8028666931