Molecule SMILES: C1OC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.76627, 2.71673, 2.68996
Dipole moment mu (Debye): 2.2208
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 684.0649
Zero-point vibrational energy (Hartree): 0.133825
Internal energy at 0 K (Hartree): -383.739249
Internal energy at 298.15 K (Hartree): -383.73344
Enthalpy at 298.15 K (Hartree): -383.732496
Free energy at 298.15 K (Hartree): -383.768844
Heat capacity at 298.15 K (cal/mol K): 23.822
Atomization energy at 0 K (kcal/mol): -1585.887807975
Atomization energy at 298.15 K (kcal/mol): -1596.463217152
Atomization enthalpy at 298.15 K (kcal/mol): -1605.353764664
Atomization free energy at 298.15 K (kcal/mol): -1477.446095158