Molecule SMILES: CC1CC11OCCC=C1
Rotational constants A, B, C (GHz): 3.28045, 1.24808, 1.0885
Dipole moment mu (Debye): 0.8802
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1215.8131
Zero-point vibrational energy (Hartree): 0.183201
Internal energy at 0 K (Hartree): -387.09003
Internal energy at 298.15 K (Hartree): -387.08154
Enthalpy at 298.15 K (Hartree): -387.080596
Free energy at 298.15 K (Hartree): -387.122864
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -2038.1486044911
Atomization energy at 298.15 K (kcal/mol): -2051.4856807771
Atomization enthalpy at 298.15 K (kcal/mol): -2063.340580805
Atomization free energy at 298.15 K (kcal/mol): -1896.126375048