Molecule SMILES: C1OC2OCC1CC=C2
Rotational constants A, B, C (GHz): 2.2446, 2.04177, 1.77965
Dipole moment mu (Debye): 2.2566
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 910.2239
Zero-point vibrational energy (Hartree): 0.162934
Internal energy at 0 K (Hartree): -423.03079
Internal energy at 298.15 K (Hartree): -423.023806
Enthalpy at 298.15 K (Hartree): -423.022862
Free energy at 298.15 K (Hartree): -423.061946
Heat capacity at 298.15 K (cal/mol K): 28.439
Atomization energy at 0 K (kcal/mol): -1864.6417384821
Atomization energy at 298.15 K (kcal/mol): -1877.146110325
Atomization enthalpy at 298.15 K (kcal/mol): -1887.815018343
Atomization free energy at 298.15 K (kcal/mol): -1734.681487037