Molecule SMILES: CC1OCC=C(C)C=C1
Rotational constants A, B, C (GHz): 3.14953, 1.20738, 0.91485
Dipole moment mu (Debye): 1.0653
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1333.9869
Zero-point vibrational energy (Hartree): 0.182262
Internal energy at 0 K (Hartree): -387.101323
Internal energy at 298.15 K (Hartree): -387.092271
Enthalpy at 298.15 K (Hartree): -387.091327
Free energy at 298.15 K (Hartree): -387.135068
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -2045.235063628
Atomization energy at 298.15 K (kcal/mol): -2058.219479856
Atomization enthalpy at 298.15 K (kcal/mol): -2070.074379884
Atomization free energy at 298.15 K (kcal/mol): -1903.784494884