Molecule SMILES: O=CC12CC(O1)C=CC2
Rotational constants A, B, C (GHz): 3.43849, 1.47182, 1.22564
Dipole moment mu (Debye): 2.6423
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1018.2526
Zero-point vibrational energy (Hartree): 0.136242
Internal energy at 0 K (Hartree): -421.81801
Internal energy at 298.15 K (Hartree): -421.810661
Enthalpy at 298.15 K (Hartree): -421.809717
Free energy at 298.15 K (Hartree): -421.849845
Heat capacity at 298.15 K (cal/mol K): 28.833
Atomization energy at 0 K (kcal/mol): -1731.4629933761
Atomization energy at 298.15 K (kcal/mol): -1741.961218946
Atomization enthalpy at 298.15 K (kcal/mol): -1751.444134954
Atomization free energy at 298.15 K (kcal/mol): -1615.299782314