Molecule SMILES: CC12CC(O1)C=CC2
Rotational constants A, B, C (GHz): 3.66028, 2.24297, 1.78185
Dipole moment mu (Debye): 1.6301
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 804.1798
Zero-point vibrational energy (Hartree): 0.15499
Internal energy at 0 K (Hartree): -347.799616
Internal energy at 298.15 K (Hartree): -347.792863
Enthalpy at 298.15 K (Hartree): -347.791919
Free energy at 298.15 K (Hartree): -347.8299
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1760.1018766271
Atomization energy at 298.15 K (kcal/mol): -1771.8626503051
Atomization enthalpy at 298.15 K (kcal/mol): -1781.939189827
Atomization free energy at 298.15 K (kcal/mol): -1638.9775794111