Molecule SMILES: COC1OC2CCC2=C1
Rotational constants A, B, C (GHz): 4.00615, 1.13688, 1.03939
Dipole moment mu (Debye): 0.8932
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1221.9307
Zero-point vibrational energy (Hartree): 0.159348
Internal energy at 0 K (Hartree): -422.991737
Internal energy at 298.15 K (Hartree): -422.983536
Enthalpy at 298.15 K (Hartree): -422.982591
Free energy at 298.15 K (Hartree): -423.0249
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1840.1356295051
Atomization energy at 298.15 K (kcal/mol): -1851.876322895
Atomization enthalpy at 298.15 K (kcal/mol): -1862.544603404
Atomization free energy at 298.15 K (kcal/mol): -1711.434788623