Molecule SMILES: OC12CCOC1CC=C2
Rotational constants A, B, C (GHz): 2.20808, 1.95046, 1.44137
Dipole moment mu (Debye): 1.9479
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 985.9069
Zero-point vibrational energy (Hartree): 0.160893
Internal energy at 0 K (Hartree): -423.043537
Internal energy at 298.15 K (Hartree): -423.035824
Enthalpy at 298.15 K (Hartree): -423.034879
Free energy at 298.15 K (Hartree): -423.075849
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1872.6405957051
Atomization energy at 298.15 K (kcal/mol): -1884.6875134871
Atomization enthalpy at 298.15 K (kcal/mol): -1895.355793996
Atomization free energy at 298.15 K (kcal/mol): -1743.405744664