Molecule SMILES: CC1C2CC2(O)C1(C)O
Rotational constants A, B, C (GHz): 2.12701, 1.69464, 1.28843
Dipole moment mu (Debye): 2.279
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1100.6269
Zero-point vibrational energy (Hartree): 0.18006
Internal energy at 0 K (Hartree): -424.200922
Internal energy at 298.15 K (Hartree): -424.191299
Enthalpy at 298.15 K (Hartree): -424.190355
Free energy at 298.15 K (Hartree): -424.234231
Heat capacity at 298.15 K (cal/mol K): 37.708
Atomization energy at 0 K (kcal/mol): -1971.0584797561
Atomization energy at 298.15 K (kcal/mol): -1983.6839608361
Atomization enthalpy at 298.15 K (kcal/mol): -1995.5388608641
Atomization free energy at 298.15 K (kcal/mol): -1829.0782934161