Molecule SMILES: CC12CC3C=CC1(O)C23
Rotational constants A, B, C (GHz): 2.56728, 1.99858, 1.37208
Dipole moment mu (Debye): 1.1323
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 979.4219
Zero-point vibrational energy (Hartree): 0.159543
Internal energy at 0 K (Hartree): -385.861389
Internal energy at 298.15 K (Hartree): -385.853696
Enthalpy at 298.15 K (Hartree): -385.852752
Free energy at 298.15 K (Hartree): -385.892765
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1895.016939136
Atomization energy at 298.15 K (kcal/mol): -1907.0770346071
Atomization enthalpy at 298.15 K (kcal/mol): -1917.745942625
Atomization free energy at 298.15 K (kcal/mol): -1765.4507633431