Molecule SMILES: NC1CCCC1(N)C#N
Rotational constants A, B, C (GHz): 2.11368, 1.58312, 1.29528
Dipole moment mu (Debye): 4.7949
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1096.7936
Zero-point vibrational energy (Hartree): 0.173137
Internal energy at 0 K (Hartree): -399.34399
Internal energy at 298.15 K (Hartree): -399.334633
Enthalpy at 298.15 K (Hartree): -399.333689
Free energy at 298.15 K (Hartree): -399.378119
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -1888.0315089481
Atomization energy at 298.15 K (kcal/mol): -1899.9347271691
Atomization enthalpy at 298.15 K (kcal/mol): -1911.196631192
Atomization free energy at 298.15 K (kcal/mol): -1752.8390874611