Molecule SMILES: OC1CCCCC11CN1
Rotational constants A, B, C (GHz): 2.24323, 1.60097, 1.2401
Dipole moment mu (Debye): 1.0188
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1125.9161
Zero-point vibrational energy (Hartree): 0.196522
Internal energy at 0 K (Hartree): -404.342582
Internal energy at 298.15 K (Hartree): -404.334006
Enthalpy at 298.15 K (Hartree): -404.333062
Free energy at 298.15 K (Hartree): -404.37529
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -2047.6804662011
Atomization energy at 298.15 K (kcal/mol): -2061.8515019481
Atomization enthalpy at 298.15 K (kcal/mol): -2074.299397981
Atomization free energy at 298.15 K (kcal/mol): -1898.585582819