Molecule SMILES: OC1CC2COCC2=C1
Rotational constants A, B, C (GHz): 3.93256, 1.14924, 0.96859
Dipole moment mu (Debye): 0.3169
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1216.4939
Zero-point vibrational energy (Hartree): 0.161274
Internal energy at 0 K (Hartree): -423.03113
Internal energy at 298.15 K (Hartree): -423.02336
Enthalpy at 298.15 K (Hartree): -423.022416
Free energy at 298.15 K (Hartree): -423.063524
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1864.8550915421
Atomization energy at 298.15 K (kcal/mol): -1876.866241311
Atomization enthalpy at 298.15 K (kcal/mol): -1887.535149329
Atomization free energy at 298.15 K (kcal/mol): -1735.671696239