Molecule SMILES: OC12COC1CCC=C2
Rotational constants A, B, C (GHz): 2.44005, 1.7261, 1.3802
Dipole moment mu (Debye): 2.321
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1014.1873
Zero-point vibrational energy (Hartree): 0.160555
Internal energy at 0 K (Hartree): -423.023584
Internal energy at 298.15 K (Hartree): -423.01576
Enthalpy at 298.15 K (Hartree): -423.014816
Free energy at 298.15 K (Hartree): -423.055594
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1860.1199086281
Atomization energy at 298.15 K (kcal/mol): -1872.097172911
Atomization enthalpy at 298.15 K (kcal/mol): -1882.766080929
Atomization free energy at 298.15 K (kcal/mol): -1730.695549869