Molecule SMILES: CC1=CCCC2COC12
Rotational constants A, B, C (GHz): 2.15772, 1.88353, 1.10444
Dipole moment mu (Debye): 1.6864
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1146.7141
Zero-point vibrational energy (Hartree): 0.184447
Internal energy at 0 K (Hartree): -387.095033
Internal energy at 298.15 K (Hartree): -387.086828
Enthalpy at 298.15 K (Hartree): -387.085884
Free energy at 298.15 K (Hartree): -387.127769
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -2041.2880320181
Atomization energy at 298.15 K (kcal/mol): -2054.8039483691
Atomization enthalpy at 298.15 K (kcal/mol): -2066.658848397
Atomization free energy at 298.15 K (kcal/mol): -1899.2043066931