Molecule SMILES: CC1C2CC1(O2)C1CO1
Rotational constants A, B, C (GHz): 2.75266, 1.40808, 1.14353
Dipole moment mu (Debye): 0.7179
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1132.495
Zero-point vibrational energy (Hartree): 0.158046
Internal energy at 0 K (Hartree): -422.931325
Internal energy at 298.15 K (Hartree): -422.922992
Enthalpy at 298.15 K (Hartree): -422.922047
Free energy at 298.15 K (Hartree): -422.964994
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1802.2265557971
Atomization energy at 298.15 K (kcal/mol): -1813.8844179991
Atomization enthalpy at 298.15 K (kcal/mol): -1824.5526985081
Atomization free energy at 298.15 K (kcal/mol): -1673.843234469