Molecule SMILES: C1CC11C=CCC11CO1
Rotational constants A, B, C (GHz): 2.17271, 2.07173, 1.26831
Dipole moment mu (Debye): 1.6587
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1032.4376
Zero-point vibrational energy (Hartree): 0.159611
Internal energy at 0 K (Hartree): -385.867454
Internal energy at 298.15 K (Hartree): -385.859739
Enthalpy at 298.15 K (Hartree): -385.858795
Free energy at 298.15 K (Hartree): -385.899769
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1898.8227812211
Atomization energy at 298.15 K (kcal/mol): -1910.8690714941
Atomization enthalpy at 298.15 K (kcal/mol): -1921.537979512
Atomization free energy at 298.15 K (kcal/mol): -1769.8458363791