Molecule SMILES: O=C1C2OCOC1C=C2
Rotational constants A, B, C (GHz): 2.416, 1.90629, 1.86725
Dipole moment mu (Debye): 3.5506
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 847.0711
Zero-point vibrational energy (Hartree): 0.114699
Internal energy at 0 K (Hartree): -457.757443
Internal energy at 298.15 K (Hartree): -457.750898
Enthalpy at 298.15 K (Hartree): -457.749954
Free energy at 298.15 K (Hartree): -457.788202
Heat capacity at 298.15 K (cal/mol K): 26.031
Atomization energy at 0 K (kcal/mol): -1557.1234229241
Atomization energy at 298.15 K (kcal/mol): -1566.348432733
Atomization enthalpy at 298.15 K (kcal/mol): -1574.645356731
Atomization free energy at 298.15 K (kcal/mol): -1453.399950278