Molecule SMILES: CC1(O)C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.02862, 1.71338, 1.67989
Dipole moment mu (Debye): 1.3249
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 920.9469
Zero-point vibrational energy (Hartree): 0.159675
Internal energy at 0 K (Hartree): -385.843682
Internal energy at 298.15 K (Hartree): -385.836333
Enthalpy at 298.15 K (Hartree): -385.835388
Free energy at 298.15 K (Hartree): -385.874799
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1883.9056372731
Atomization energy at 298.15 K (kcal/mol): -1896.1815958401
Atomization enthalpy at 298.15 K (kcal/mol): -1906.849876349
Atomization free energy at 298.15 K (kcal/mol): -1754.176936649