Molecule SMILES: OC1CC11OCCC=C1
Rotational constants A, B, C (GHz): 3.30428, 1.2806, 1.10697
Dipole moment mu (Debye): 2.603
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1150.7524
Zero-point vibrational energy (Hartree): 0.159656
Internal energy at 0 K (Hartree): -423.011764
Internal energy at 298.15 K (Hartree): -423.003621
Enthalpy at 298.15 K (Hartree): -423.002677
Free energy at 298.15 K (Hartree): -423.044274
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1852.7027522481
Atomization energy at 298.15 K (kcal/mol): -1864.4798411601
Atomization enthalpy at 298.15 K (kcal/mol): -1875.148749178
Atomization free energy at 298.15 K (kcal/mol): -1723.592147989