Molecule SMILES: CC1(O)C2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.40326, 1.70744, 1.50824
Dipole moment mu (Debye): 1.3282
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 935.8255
Zero-point vibrational energy (Hartree): 0.159476
Internal energy at 0 K (Hartree): -385.814652
Internal energy at 298.15 K (Hartree): -385.80741
Enthalpy at 298.15 K (Hartree): -385.806466
Free energy at 298.15 K (Hartree): -385.845638
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1865.6890510031
Atomization energy at 298.15 K (kcal/mol): -1878.032153033
Atomization enthalpy at 298.15 K (kcal/mol): -1888.701061051
Atomization free energy at 298.15 K (kcal/mol): -1735.8781467