Molecule SMILES: CC12CC3(O)C=CC1C23
Rotational constants A, B, C (GHz): 2.79027, 1.71865, 1.32271
Dipole moment mu (Debye): 1.1994
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1018.0686
Zero-point vibrational energy (Hartree): 0.159013
Internal energy at 0 K (Hartree): -385.864285
Internal energy at 298.15 K (Hartree): -385.856406
Enthalpy at 298.15 K (Hartree): -385.855462
Free energy at 298.15 K (Hartree): -385.89594
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1896.8342052
Atomization energy at 298.15 K (kcal/mol): -1908.777583997
Atomization enthalpy at 298.15 K (kcal/mol): -1919.446492015
Atomization free energy at 298.15 K (kcal/mol): -1767.443104418