Molecule SMILES: C1CC2(O1)C1OCOC21
Rotational constants A, B, C (GHz): 3.77679, 1.288, 1.26394
Dipole moment mu (Debye): 1.4551
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1044.8562
Zero-point vibrational energy (Hartree): 0.136198
Internal energy at 0 K (Hartree): -458.900519
Internal energy at 298.15 K (Hartree): -458.892918
Enthalpy at 298.15 K (Hartree): -458.891974
Free energy at 298.15 K (Hartree): -458.9332
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1646.5622806941
Atomization energy at 298.15 K (kcal/mol): -1656.9017464871
Atomization enthalpy at 298.15 K (kcal/mol): -1666.3846624951
Atomization free energy at 298.15 K (kcal/mol): -1530.673918574