Molecule SMILES: CCC12CC(C)(O1)C=C2
Rotational constants A, B, C (GHz): 3.4257, 1.2424, 1.15944
Dipole moment mu (Debye): 1.4783
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1193.464
Zero-point vibrational energy (Hartree): 0.181043
Internal energy at 0 K (Hartree): -387.061409
Internal energy at 298.15 K (Hartree): -387.052578
Enthalpy at 298.15 K (Hartree): -387.051634
Free energy at 298.15 K (Hartree): -387.09447
Heat capacity at 298.15 K (cal/mol K): 34.852
Atomization energy at 0 K (kcal/mol): -2020.1886694021
Atomization energy at 298.15 K (kcal/mol): -2033.3117651191
Atomization enthalpy at 298.15 K (kcal/mol): -2045.166665147
Atomization free energy at 298.15 K (kcal/mol): -1878.3088845021