Molecule SMILES: C1OC1C1C2COC12
Rotational constants A, B, C (GHz): 5.12228, 1.3666, 1.34596
Dipole moment mu (Debye): 2.9081
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 953.0565
Zero-point vibrational energy (Hartree): 0.130646
Internal energy at 0 K (Hartree): -383.659199
Internal energy at 298.15 K (Hartree): -383.652352
Enthalpy at 298.15 K (Hartree): -383.651407
Free energy at 298.15 K (Hartree): -383.690804
Heat capacity at 298.15 K (cal/mol K): 25.677
Atomization energy at 0 K (kcal/mol): -1535.6557125251
Atomization energy at 298.15 K (kcal/mol): -1545.57976736
Atomization enthalpy at 298.15 K (kcal/mol): -1554.469687363
Atomization free energy at 298.15 K (kcal/mol): -1428.475292798