Molecule SMILES: CC12CC(O)(C1)C=CC2
Rotational constants A, B, C (GHz): 2.58624, 1.68346, 1.231
Dipole moment mu (Debye): 1.3979
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1083.1278
Zero-point vibrational energy (Hartree): 0.182917
Internal energy at 0 K (Hartree): -387.096089
Internal energy at 298.15 K (Hartree): -387.087907
Enthalpy at 298.15 K (Hartree): -387.086963
Free energy at 298.15 K (Hartree): -387.127822
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -2041.9506815221
Atomization energy at 298.15 K (kcal/mol): -2055.48103058
Atomization enthalpy at 298.15 K (kcal/mol): -2067.335930608
Atomization free energy at 298.15 K (kcal/mol): -1899.23756467