Molecule SMILES: CC1(CC1)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.25467, 1.24232, 1.14555
Dipole moment mu (Debye): 2.0406
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1172.391
Zero-point vibrational energy (Hartree): 0.182159
Internal energy at 0 K (Hartree): -387.001991
Internal energy at 298.15 K (Hartree): -386.993731
Enthalpy at 298.15 K (Hartree): -386.992787
Free energy at 298.15 K (Hartree): -387.034824
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1982.90333964
Atomization energy at 298.15 K (kcal/mol): -1996.3847429961
Atomization enthalpy at 298.15 K (kcal/mol): -2008.239643024
Atomization free energy at 298.15 K (kcal/mol): -1840.8804826881