Molecule SMILES: O=CC1OCOC1C=O
Rotational constants A, B, C (GHz): 2.20088, 1.84723, 1.21393
Dipole moment mu (Debye): 2.6446
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1000.2238
Zero-point vibrational energy (Hartree): 0.110513
Internal energy at 0 K (Hartree): -494.895937
Internal energy at 298.15 K (Hartree): -494.887552
Enthalpy at 298.15 K (Hartree): -494.886607
Free energy at 298.15 K (Hartree): -494.930375
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1507.3538016071
Atomization energy at 298.15 K (kcal/mol): -1515.423567347
Atomization enthalpy at 298.15 K (kcal/mol): -1523.719863836
Atomization free energy at 298.15 K (kcal/mol): -1405.6829109001