Molecule SMILES: C1CC(O1)C1OCC=C1
Rotational constants A, B, C (GHz): 4.3691, 1.06751, 0.91019
Dipole moment mu (Debye): 0.4717
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1291.0778
Zero-point vibrational energy (Hartree): 0.15995
Internal energy at 0 K (Hartree): -423.004478
Internal energy at 298.15 K (Hartree): -422.996289
Enthalpy at 298.15 K (Hartree): -422.995344
Free energy at 298.15 K (Hartree): -423.038464
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1848.1307216741
Atomization energy at 298.15 K (kcal/mol): -1859.878945172
Atomization enthalpy at 298.15 K (kcal/mol): -1870.547225681
Atomization free energy at 298.15 K (kcal/mol): -1719.946320699