Molecule SMILES: COC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.31756, 1.59947, 1.05666
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1168.707
Zero-point vibrational energy (Hartree): 0.158405
Internal energy at 0 K (Hartree): -423.000074
Internal energy at 298.15 K (Hartree): -422.991446
Enthalpy at 298.15 K (Hartree): -422.990502
Free energy at 298.15 K (Hartree): -423.034284
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1845.3671720381
Atomization energy at 298.15 K (kcal/mol): -1856.8399190851
Atomization enthalpy at 298.15 K (kcal/mol): -1867.508827103
Atomization free energy at 298.15 K (kcal/mol): -1717.323333079