Molecule SMILES: CC12CC(CC1O)C=C2
Rotational constants A, B, C (GHz): 2.40421, 1.90232, 1.40071
Dipole moment mu (Debye): 1.4202
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1011.9672
Zero-point vibrational energy (Hartree): 0.184211
Internal energy at 0 K (Hartree): -387.10294
Internal energy at 298.15 K (Hartree): -387.094929
Enthalpy at 298.15 K (Hartree): -387.093985
Free energy at 298.15 K (Hartree): -387.134699
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -2046.2497456811
Atomization energy at 298.15 K (kcal/mol): -2059.8873987781
Atomization enthalpy at 298.15 K (kcal/mol): -2071.742298806
Atomization free energy at 298.15 K (kcal/mol): -1903.5529440631