Molecule SMILES: CC1OCC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.79923, 1.46216, 1.31449
Dipole moment mu (Debye): 2.4594
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1061.0338
Zero-point vibrational energy (Hartree): 0.159204
Internal energy at 0 K (Hartree): -460.145691
Internal energy at 298.15 K (Hartree): -460.137295
Enthalpy at 298.15 K (Hartree): -460.13635
Free energy at 298.15 K (Hartree): -460.178447
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1800.0672973281
Atomization energy at 298.15 K (kcal/mol): -1811.684998954
Atomization enthalpy at 298.15 K (kcal/mol): -1822.353279463
Atomization free energy at 298.15 K (kcal/mol): -1670.8550366111