Molecule SMILES: O=CC1C2COC1OC2
Rotational constants A, B, C (GHz): 3.18118, 1.48102, 1.45622
Dipole moment mu (Debye): 2.179
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 958.2673
Zero-point vibrational energy (Hartree): 0.137577
Internal energy at 0 K (Hartree): -458.971015
Internal energy at 298.15 K (Hartree): -458.963859
Enthalpy at 298.15 K (Hartree): -458.962914
Free energy at 298.15 K (Hartree): -459.002915
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1690.7991551581
Atomization energy at 298.15 K (kcal/mol): -1701.4178624561
Atomization enthalpy at 298.15 K (kcal/mol): -1710.9001509551
Atomization free energy at 298.15 K (kcal/mol): -1574.420708509