Molecule SMILES: CC1OC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.01343, 1.6531, 1.47719
Dipole moment mu (Debye): 1.5321
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 976.6001
Zero-point vibrational energy (Hartree): 0.161534
Internal energy at 0 K (Hartree): -423.032099
Internal energy at 298.15 K (Hartree): -423.024916
Enthalpy at 298.15 K (Hartree): -423.023972
Free energy at 298.15 K (Hartree): -423.06325
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1865.4631477631
Atomization energy at 298.15 K (kcal/mol): -1877.8426453151
Atomization enthalpy at 298.15 K (kcal/mol): -1888.511553333
Atomization free energy at 298.15 K (kcal/mol): -1735.499758773