Molecule SMILES: O=CC1OCC1C1CO1
Rotational constants A, B, C (GHz): 2.2671, 1.59589, 1.09926
Dipole moment mu (Debye): 3.5009
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1104.6231
Zero-point vibrational energy (Hartree): 0.134221
Internal energy at 0 K (Hartree): -458.915666
Internal energy at 298.15 K (Hartree): -458.907126
Enthalpy at 298.15 K (Hartree): -458.906181
Free energy at 298.15 K (Hartree): -458.950056
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1656.0671595171
Atomization energy at 298.15 K (kcal/mol): -1665.817394359
Atomization enthalpy at 298.15 K (kcal/mol): -1675.299682858
Atomization free energy at 298.15 K (kcal/mol): -1541.2512102781