Molecule SMILES: OC1C2CC3C1(O)C23O
Rotational constants A, B, C (GHz): 2.38217, 1.74848, 1.36098
Dipole moment mu (Debye): 2.1043
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 985.803
Zero-point vibrational energy (Hartree): 0.134879
Internal energy at 0 K (Hartree): -458.89173
Internal energy at 298.15 K (Hartree): -458.883528
Enthalpy at 298.15 K (Hartree): -458.882583
Free energy at 298.15 K (Hartree): -458.923791
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1641.0471040931
Atomization energy at 298.15 K (kcal/mol): -1651.0094369771
Atomization enthalpy at 298.15 K (kcal/mol): -1660.4917254761
Atomization free energy at 298.15 K (kcal/mol): -1524.769686393