Molecule SMILES: CC1(O)CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.0718, 1.45565, 1.29966
Dipole moment mu (Debye): 1.1253
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1072.1467
Zero-point vibrational energy (Hartree): 0.182389
Internal energy at 0 K (Hartree): -387.034064
Internal energy at 298.15 K (Hartree): -387.02591
Enthalpy at 298.15 K (Hartree): -387.024966
Free energy at 298.15 K (Hartree): -387.065975
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -2003.0294357971
Atomization energy at 298.15 K (kcal/mol): -2016.577355107
Atomization enthalpy at 298.15 K (kcal/mol): -2028.432255135
Atomization free energy at 298.15 K (kcal/mol): -1860.428015547