Molecule SMILES: C1C(CO1)C2COC2
Rotational constants A, B, C (GHz): 5.47152, 1.21617, 1.07251
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1092.8825
Zero-point vibrational energy (Hartree): 0.154516
Internal energy at 0 K (Hartree): -384.886824
Internal energy at 298.15 K (Hartree): -384.879003
Enthalpy at 298.15 K (Hartree): -384.878059
Free energy at 298.15 K (Hartree): -384.921274
Heat capacity at 298.15 K (cal/mol K): 26.986
Atomization energy at 0 K (kcal/mol): -1678.149828736
Atomization energy at 298.15 K (kcal/mol): -1689.2397952931
Atomization enthalpy at 298.15 K (kcal/mol): -1699.316334815
Atomization free energy at 298.15 K (kcal/mol): -1559.383710342