Molecule SMILES: OC1CC2COC2C=C1
Rotational constants A, B, C (GHz): 3.36763, 1.28573, 1.03282
Dipole moment mu (Debye): 0.6765
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1161.8994
Zero-point vibrational energy (Hartree): 0.161176
Internal energy at 0 K (Hartree): -423.013147
Internal energy at 298.15 K (Hartree): -423.005387
Enthalpy at 298.15 K (Hartree): -423.004442
Free energy at 298.15 K (Hartree): -423.045488
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1853.5705971951
Atomization energy at 298.15 K (kcal/mol): -1865.5880220541
Atomization enthalpy at 298.15 K (kcal/mol): -1876.256302563
Atomization free energy at 298.15 K (kcal/mol): -1724.3539439151