Molecule SMILES: NC1CCCNC1C#N
Rotational constants A, B, C (GHz): 2.03085, 1.64741, 1.19472
Dipole moment mu (Debye): 3.8035
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1125.3626
Zero-point vibrational energy (Hartree): 0.174308
Internal energy at 0 K (Hartree): -399.343312
Internal energy at 298.15 K (Hartree): -399.3347
Enthalpy at 298.15 K (Hartree): -399.333756
Free energy at 298.15 K (Hartree): -399.376241
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1887.606057846
Atomization energy at 298.15 K (kcal/mol): -1899.976770272
Atomization enthalpy at 298.15 K (kcal/mol): -1911.238674295
Atomization free energy at 298.15 K (kcal/mol): -1751.660625559