Molecule SMILES: OC1C2CC1(O)COC2
Rotational constants A, B, C (GHz): 2.57779, 1.73105, 1.30382
Dipole moment mu (Debye): 3.0668
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1007.178
Zero-point vibrational energy (Hartree): 0.160126
Internal energy at 0 K (Hartree): -460.144639
Internal energy at 298.15 K (Hartree): -460.13666
Enthalpy at 298.15 K (Hartree): -460.135716
Free energy at 298.15 K (Hartree): -460.176474
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1799.4071578601
Atomization energy at 298.15 K (kcal/mol): -1811.286530739
Atomization enthalpy at 298.15 K (kcal/mol): -1821.955438757
Atomization free energy at 298.15 K (kcal/mol): -1669.6169613541