Molecule SMILES: CC1=CC2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.58167, 1.90003, 1.40112
Dipole moment mu (Debye): 1.1981
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 984.7412
Zero-point vibrational energy (Hartree): 0.159204
Internal energy at 0 K (Hartree): -385.865803
Internal energy at 298.15 K (Hartree): -385.857884
Enthalpy at 298.15 K (Hartree): -385.85694
Free energy at 298.15 K (Hartree): -385.897638
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1897.7867638621
Atomization energy at 298.15 K (kcal/mol): -1909.7050422991
Atomization enthalpy at 298.15 K (kcal/mol): -1920.373950317
Atomization free energy at 298.15 K (kcal/mol): -1768.5086147