Molecule SMILES: CC12CC=CC1(O)C2O
Rotational constants A, B, C (GHz): 2.35942, 1.65412, 1.35482
Dipole moment mu (Debye): 1.8486
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1039.9649
Zero-point vibrational energy (Hartree): 0.158103
Internal energy at 0 K (Hartree): -423.015199
Internal energy at 298.15 K (Hartree): -423.006399
Enthalpy at 298.15 K (Hartree): -423.005455
Free energy at 298.15 K (Hartree): -423.047917
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1854.8582456631
Atomization energy at 298.15 K (kcal/mol): -1866.2230611621
Atomization enthalpy at 298.15 K (kcal/mol): -1876.89196918
Atomization free energy at 298.15 K (kcal/mol): -1725.8781632761