Molecule SMILES: CC1(C)C2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.13043, 1.86901, 1.47456
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1023.4872
Zero-point vibrational energy (Hartree): 0.182836
Internal energy at 0 K (Hartree): -424.208022
Internal energy at 298.15 K (Hartree): -424.1996
Enthalpy at 298.15 K (Hartree): -424.198656
Free energy at 298.15 K (Hartree): -424.240235
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1975.5137936561
Atomization energy at 298.15 K (kcal/mol): -1988.8929130451
Atomization enthalpy at 298.15 K (kcal/mol): -2000.7478130731
Atomization free energy at 298.15 K (kcal/mol): -1832.8458574521