Molecule SMILES: CC12CC1C=CCC2=O
Rotational constants A, B, C (GHz): 2.31942, 1.89661, 1.22543
Dipole moment mu (Debye): 2.8585
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1054.1293
Zero-point vibrational energy (Hartree): 0.159887
Internal energy at 0 K (Hartree): -385.92088
Internal energy at 298.15 K (Hartree): -385.912792
Enthalpy at 298.15 K (Hartree): -385.911848
Free energy at 298.15 K (Hartree): -385.953195
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1932.3480770551
Atomization energy at 298.15 K (kcal/mol): -1944.1603064711
Atomization enthalpy at 298.15 K (kcal/mol): -1954.829214489
Atomization free energy at 298.15 K (kcal/mol): -1803.3711322131