Molecule SMILES: CC12CC1C1C(O)C1O2
Rotational constants A, B, C (GHz): 3.17925, 1.46194, 1.38829
Dipole moment mu (Debye): 1.7199
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1024.0335
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -422.98584
Internal energy at 298.15 K (Hartree): -422.977986
Enthalpy at 298.15 K (Hartree): -422.977042
Free energy at 298.15 K (Hartree): -423.017683
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1836.4352089321
Atomization energy at 298.15 K (kcal/mol): -1848.3936479451
Atomization enthalpy at 298.15 K (kcal/mol): -1859.062555963
Atomization free energy at 298.15 K (kcal/mol): -1706.9060561701