Molecule SMILES: O=C1OC2OC1C=C2
Rotational constants A, B, C (GHz): 4.06615, 2.34168, 2.13414
Dipole moment mu (Debye): 3.6401
Isotropic polarizability alpha (Bohr^3): 52.73
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 658.0062
Zero-point vibrational energy (Hartree): 0.085656
Internal energy at 0 K (Hartree): -418.491224
Internal energy at 298.15 K (Hartree): -418.485917
Enthalpy at 298.15 K (Hartree): -418.484973
Free energy at 298.15 K (Hartree): -418.520555
Heat capacity at 298.15 K (cal/mol K): 21.118
Atomization energy at 0 K (kcal/mol): -1294.259275315
Atomization energy at 298.15 K (kcal/mol): -1301.594855525
Atomization enthalpy at 298.15 K (kcal/mol): -1308.113419017
Atomization free energy at 298.15 K (kcal/mol): -1212.137799994