Molecule SMILES: CC12CC1(O)CC=CC2
Rotational constants A, B, C (GHz): 2.3634, 1.75313, 1.21679
Dipole moment mu (Debye): 1.1036
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1095.8644
Zero-point vibrational energy (Hartree): 0.182552
Internal energy at 0 K (Hartree): -387.09837
Internal energy at 298.15 K (Hartree): -387.089688
Enthalpy at 298.15 K (Hartree): -387.088744
Free energy at 298.15 K (Hartree): -387.130864
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -2043.382029551
Atomization energy at 298.15 K (kcal/mol): -2056.5986241091
Atomization enthalpy at 298.15 K (kcal/mol): -2068.453524137
Atomization free energy at 298.15 K (kcal/mol): -1901.146447048