Molecule SMILES: COC1CCCC11CN1
Rotational constants A, B, C (GHz): 2.16184, 1.57478, 1.02984
Dipole moment mu (Debye): 2.3113
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1236.4274
Zero-point vibrational energy (Hartree): 0.195425
Internal energy at 0 K (Hartree): -404.326469
Internal energy at 298.15 K (Hartree): -404.317348
Enthalpy at 298.15 K (Hartree): -404.316404
Free energy at 298.15 K (Hartree): -404.360939
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -2037.569413684
Atomization energy at 298.15 K (kcal/mol): -2051.398457026
Atomization enthalpy at 298.15 K (kcal/mol): -2063.846353059
Atomization free energy at 298.15 K (kcal/mol): -1889.58020116