Molecule SMILES: CC1C2CC(C)(O2)C1C
Rotational constants A, B, C (GHz): 2.40588, 1.71475, 1.26273
Dipole moment mu (Debye): 1.5529
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1119.5034
Zero-point vibrational energy (Hartree): 0.205953
Internal energy at 0 K (Hartree): -388.288878
Internal energy at 298.15 K (Hartree): -388.279988
Enthalpy at 298.15 K (Hartree): -388.279044
Free energy at 298.15 K (Hartree): -388.321543
Heat capacity at 298.15 K (cal/mol K): 35.866
Atomization energy at 0 K (kcal/mol): -2162.5848942091
Atomization energy at 298.15 K (kcal/mol): -2177.4480723831
Atomization enthalpy at 298.15 K (kcal/mol): -2190.488964421
Atomization free energy at 298.15 K (kcal/mol): -2007.0856539731