Molecule SMILES: CC12CC1CC(O)C=C2
Rotational constants A, B, C (GHz): 3.24423, 1.22845, 1.04357
Dipole moment mu (Debye): 1.385
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1224.1531
Zero-point vibrational energy (Hartree): 0.183089
Internal energy at 0 K (Hartree): -387.091469
Internal energy at 298.15 K (Hartree): -387.082769
Enthalpy at 298.15 K (Hartree): -387.081825
Free energy at 298.15 K (Hartree): -387.124336
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -2039.0515899421
Atomization energy at 298.15 K (kcal/mol): -2052.2568893381
Atomization enthalpy at 298.15 K (kcal/mol): -2064.111789366
Atomization free energy at 298.15 K (kcal/mol): -1897.0500682961