Molecule SMILES: CC12CC3(O)C4C1C2C34
Rotational constants A, B, C (GHz): 3.5431, 1.56929, 1.3145
Dipole moment mu (Debye): 1.3882
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1008.4655
Zero-point vibrational energy (Hartree): 0.159652
Internal energy at 0 K (Hartree): -385.844578
Internal energy at 298.15 K (Hartree): -385.837156
Enthalpy at 298.15 K (Hartree): -385.836211
Free energy at 298.15 K (Hartree): -385.875683
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1884.4678853371
Atomization energy at 298.15 K (kcal/mol): -1896.698035747
Atomization enthalpy at 298.15 K (kcal/mol): -1907.366316256
Atomization free energy at 298.15 K (kcal/mol): -1754.731654605