Molecule SMILES: OC1CC2OC(C1)C=C2
Rotational constants A, B, C (GHz): 2.97055, 1.53964, 1.36665
Dipole moment mu (Debye): 2.3427
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1005.2498
Zero-point vibrational energy (Hartree): 0.161884
Internal energy at 0 K (Hartree): -423.03253
Internal energy at 298.15 K (Hartree): -423.025297
Enthalpy at 298.15 K (Hartree): -423.024353
Free energy at 298.15 K (Hartree): -423.063757
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1865.7336041421
Atomization energy at 298.15 K (kcal/mol): -1878.081726244
Atomization enthalpy at 298.15 K (kcal/mol): -1888.750634262
Atomization free energy at 298.15 K (kcal/mol): -1735.8179058361