Molecule SMILES: CC1COC2OC1C=C2
Rotational constants A, B, C (GHz): 2.73539, 1.76723, 1.48867
Dipole moment mu (Debye): 2.2419
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 966.2548
Zero-point vibrational energy (Hartree): 0.161694
Internal energy at 0 K (Hartree): -423.030835
Internal energy at 298.15 K (Hartree): -423.023622
Enthalpy at 298.15 K (Hartree): -423.022678
Free energy at 298.15 K (Hartree): -423.062057
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1864.6699763871
Atomization energy at 298.15 K (kcal/mol): -1877.030648669
Atomization enthalpy at 298.15 K (kcal/mol): -1887.699556687
Atomization free energy at 298.15 K (kcal/mol): -1734.751140536