Molecule SMILES: CC1C2CC(C=O)=CC12
Rotational constants A, B, C (GHz): 3.29254, 1.11766, 1.08735
Dipole moment mu (Debye): 3.6234
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1207.381
Zero-point vibrational energy (Hartree): 0.159604
Internal energy at 0 K (Hartree): -385.90951
Internal energy at 298.15 K (Hartree): -385.90126
Enthalpy at 298.15 K (Hartree): -385.900316
Free energy at 298.15 K (Hartree): -385.942378
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1925.2132997251
Atomization energy at 298.15 K (kcal/mol): -1936.9238726831
Atomization enthalpy at 298.15 K (kcal/mol): -1947.592780701
Atomization free energy at 298.15 K (kcal/mol): -1796.5833673601