Molecule SMILES: COC12CC1(O)CC2O
Rotational constants A, B, C (GHz): 2.17401, 1.56669, 1.14186
Dipole moment mu (Debye): 2.6561
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1138.8037
Zero-point vibrational energy (Hartree): 0.15605
Internal energy at 0 K (Hartree): -460.108146
Internal energy at 298.15 K (Hartree): -460.098206
Enthalpy at 298.15 K (Hartree): -460.097262
Free energy at 298.15 K (Hartree): -460.14317
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1776.5074719231
Atomization energy at 298.15 K (kcal/mol): -1787.1562996531
Atomization enthalpy at 298.15 K (kcal/mol): -1797.8252076711
Atomization free energy at 298.15 K (kcal/mol): -1648.718401618