Molecule SMILES: OC12CC1(OC2)C1CO1
Rotational constants A, B, C (GHz): 2.95756, 1.32475, 1.20329
Dipole moment mu (Debye): 0.5896
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1087.9771
Zero-point vibrational energy (Hartree): 0.134534
Internal energy at 0 K (Hartree): -458.883149
Internal energy at 298.15 K (Hartree): -458.875055
Enthalpy at 298.15 K (Hartree): -458.874111
Free energy at 298.15 K (Hartree): -458.916093
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1635.6624493641
Atomization energy at 298.15 K (kcal/mol): -1645.69255322
Atomization enthalpy at 298.15 K (kcal/mol): -1655.1754692281
Atomization free energy at 298.15 K (kcal/mol): -1519.939122111