Molecule SMILES: CC1OC1C1OCC=C1
Rotational constants A, B, C (GHz): 3.88113, 1.03431, 0.90384
Dipole moment mu (Debye): 1.128
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1327.6772
Zero-point vibrational energy (Hartree): 0.15843
Internal energy at 0 K (Hartree): -423.006801
Internal energy at 298.15 K (Hartree): -422.998105
Enthalpy at 298.15 K (Hartree): -422.997161
Free energy at 298.15 K (Hartree): -423.041211
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1849.5884250811
Atomization energy at 298.15 K (kcal/mol): -1861.018501516
Atomization enthalpy at 298.15 K (kcal/mol): -1871.687409534
Atomization free energy at 298.15 K (kcal/mol): -1721.670087922