Molecule SMILES: CC12CC1(C=O)C=CC2
Rotational constants A, B, C (GHz): 2.66896, 1.60903, 1.21716
Dipole moment mu (Debye): 2.7954
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1067.4095
Zero-point vibrational energy (Hartree): 0.158764
Internal energy at 0 K (Hartree): -385.909489
Internal energy at 298.15 K (Hartree): -385.901202
Enthalpy at 298.15 K (Hartree): -385.900258
Free energy at 298.15 K (Hartree): -385.941819
Heat capacity at 298.15 K (cal/mol K): 32.394
Atomization energy at 0 K (kcal/mol): -1925.2001220361
Atomization energy at 298.15 K (kcal/mol): -1936.8874771611
Atomization enthalpy at 298.15 K (kcal/mol): -1947.556385179
Atomization free energy at 298.15 K (kcal/mol): -1796.2325898291