Molecule SMILES: CC12CC3(O1)C=CCC23
Rotational constants A, B, C (GHz): 3.49953, 1.56533, 1.32552
Dipole moment mu (Debye): 1.6234
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1017.2037
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -385.820172
Internal energy at 298.15 K (Hartree): -385.812785
Enthalpy at 298.15 K (Hartree): -385.811841
Free energy at 298.15 K (Hartree): -385.851385
Heat capacity at 298.15 K (cal/mol K): 30.637
Atomization energy at 0 K (kcal/mol): -1869.1529006831
Atomization energy at 298.15 K (kcal/mol): -1881.4050139081
Atomization enthalpy at 298.15 K (kcal/mol): -1892.073921926
Atomization free energy at 298.15 K (kcal/mol): -1739.484440923