Molecule SMILES: C1OC11CC=CCC=C1
Rotational constants A, B, C (GHz): 2.94935, 1.41752, 1.08177
Dipole moment mu (Debye): 2.004
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1145.0838
Zero-point vibrational energy (Hartree): 0.160261
Internal energy at 0 K (Hartree): -385.877083
Internal energy at 298.15 K (Hartree): -385.869147
Enthalpy at 298.15 K (Hartree): -385.868202
Free energy at 298.15 K (Hartree): -385.90997
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1904.8650653821
Atomization energy at 298.15 K (kcal/mol): -1916.7726761661
Atomization enthalpy at 298.15 K (kcal/mol): -1927.440956675
Atomization free energy at 298.15 K (kcal/mol): -1776.247055688