Molecule SMILES: OC1COC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.38088, 1.89424, 1.30868
Dipole moment mu (Debye): 1.9024
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 997.2708
Zero-point vibrational energy (Hartree): 0.160158
Internal energy at 0 K (Hartree): -460.144894
Internal energy at 298.15 K (Hartree): -460.136988
Enthalpy at 298.15 K (Hartree): -460.136043
Free energy at 298.15 K (Hartree): -460.17676
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1799.5671726551
Atomization energy at 298.15 K (kcal/mol): -1811.492353691
Atomization enthalpy at 298.15 K (kcal/mol): -1822.1606342
Atomization free energy at 298.15 K (kcal/mol): -1669.796428928