Molecule SMILES: CC12CC1C=CC21CO1
Rotational constants A, B, C (GHz): 2.47853, 1.87872, 1.33944
Dipole moment mu (Debye): 1.7688
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1008.9901
Zero-point vibrational energy (Hartree): 0.159318
Internal energy at 0 K (Hartree): -385.87151
Internal energy at 298.15 K (Hartree): -385.863653
Enthalpy at 298.15 K (Hartree): -385.862709
Free energy at 298.15 K (Hartree): -385.903379
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1901.3679577251
Atomization energy at 298.15 K (kcal/mol): -1913.3251417201
Atomization enthalpy at 298.15 K (kcal/mol): -1923.994049738
Atomization free energy at 298.15 K (kcal/mol): -1772.111143869