Molecule SMILES: OC1C=CCCC2OC12
Rotational constants A, B, C (GHz): 2.46284, 1.66779, 1.15403
Dipole moment mu (Debye): 1.9927
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1090.3189
Zero-point vibrational energy (Hartree): 0.160802
Internal energy at 0 K (Hartree): -423.009884
Internal energy at 298.15 K (Hartree): -423.00186
Enthalpy at 298.15 K (Hartree): -423.000916
Free energy at 298.15 K (Hartree): -423.042568
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1851.5230353281
Atomization energy at 298.15 K (kcal/mol): -1863.3747978111
Atomization enthalpy at 298.15 K (kcal/mol): -1874.043705829
Atomization free energy at 298.15 K (kcal/mol): -1722.521617635