Molecule SMILES: O=C1CC2OC(O1)C=C2
Rotational constants A, B, C (GHz): 3.12131, 1.7312, 1.5191
Dipole moment mu (Debye): 3.9752
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 885.2114
Zero-point vibrational energy (Hartree): 0.11481
Internal energy at 0 K (Hartree): -457.801889
Internal energy at 298.15 K (Hartree): -457.795492
Enthalpy at 298.15 K (Hartree): -457.794547
Free energy at 298.15 K (Hartree): -457.832771
Heat capacity at 298.15 K (cal/mol K): 25.631
Atomization energy at 0 K (kcal/mol): -1585.0136879381
Atomization energy at 298.15 K (kcal/mol): -1594.3315690791
Atomization enthalpy at 298.15 K (kcal/mol): -1602.6278655681
Atomization free energy at 298.15 K (kcal/mol): -1481.367398899