Molecule SMILES: CC1CCC11OCC=C1
Rotational constants A, B, C (GHz): 2.95511, 1.398, 1.19701
Dipole moment mu (Debye): 1.2891
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1141.2991
Zero-point vibrational energy (Hartree): 0.18277
Internal energy at 0 K (Hartree): -387.090455
Internal energy at 298.15 K (Hartree): -387.081956
Enthalpy at 298.15 K (Hartree): -387.081012
Free energy at 298.15 K (Hartree): -387.123567
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -2038.4152958161
Atomization energy at 298.15 K (kcal/mol): -2051.7467245211
Atomization enthalpy at 298.15 K (kcal/mol): -2063.601624549
Atomization free energy at 298.15 K (kcal/mol): -1896.567513875