Molecule SMILES: OCC12CCCCC1N2
Rotational constants A, B, C (GHz): 3.10108, 1.21524, 1.02286
Dipole moment mu (Debye): 2.542
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1247.1212
Zero-point vibrational energy (Hartree): 0.197229
Internal energy at 0 K (Hartree): -404.342309
Internal energy at 298.15 K (Hartree): -404.333801
Enthalpy at 298.15 K (Hartree): -404.332857
Free energy at 298.15 K (Hartree): -404.375373
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -2047.5091562441
Atomization energy at 298.15 K (kcal/mol): -2061.722862603
Atomization enthalpy at 298.15 K (kcal/mol): -2074.170758636
Atomization free energy at 298.15 K (kcal/mol): -1898.6376660661