Molecule SMILES: OC1C2CC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.61593, 1.78983, 1.50499
Dipole moment mu (Debye): 2.3935
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 924.1427
Zero-point vibrational energy (Hartree): 0.136176
Internal energy at 0 K (Hartree): -458.902506
Internal energy at 298.15 K (Hartree): -458.89518
Enthalpy at 298.15 K (Hartree): -458.894236
Free energy at 298.15 K (Hartree): -458.933672
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1647.8091410771
Atomization energy at 298.15 K (kcal/mol): -1658.321171845
Atomization enthalpy at 298.15 K (kcal/mol): -1667.804087853
Atomization free energy at 298.15 K (kcal/mol): -1530.9701028221