Molecule SMILES: OC1CC11OCC=C1
Rotational constants A, B, C (GHz): 4.18115, 1.74211, 1.485
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 871.933
Zero-point vibrational energy (Hartree): 0.130176
Internal energy at 0 K (Hartree): -383.717038
Internal energy at 298.15 K (Hartree): -383.709883
Enthalpy at 298.15 K (Hartree): -383.708939
Free energy at 298.15 K (Hartree): -383.748326
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1571.950205576
Atomization energy at 298.15 K (kcal/mol): -1581.680987639
Atomization enthalpy at 298.15 K (kcal/mol): -1590.571535151
Atomization free energy at 298.15 K (kcal/mol): -1464.5708654961