Molecule SMILES: C1CC2C3C=CC(O1)C23
Rotational constants A, B, C (GHz): 2.73975, 2.00206, 1.57689
Dipole moment mu (Debye): 1.5642
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 912.2292
Zero-point vibrational energy (Hartree): 0.163151
Internal energy at 0 K (Hartree): -385.884215
Internal energy at 298.15 K (Hartree): -385.877623
Enthalpy at 298.15 K (Hartree): -385.876679
Free energy at 298.15 K (Hartree): -385.914838
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1909.34045957
Atomization energy at 298.15 K (kcal/mol): -1922.0914424501
Atomization enthalpy at 298.15 K (kcal/mol): -1932.760350468
Atomization free energy at 298.15 K (kcal/mol): -1779.3017695