Molecule SMILES: NCC(NC1CC1)C#N
Rotational constants A, B, C (GHz): 1.95887, 1.18467, 0.81517
Dipole moment mu (Debye): 4.724
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1447.5051
Zero-point vibrational energy (Hartree): 0.171458
Internal energy at 0 K (Hartree): -399.304669
Internal energy at 298.15 K (Hartree): -399.294843
Enthalpy at 298.15 K (Hartree): -399.293898
Free energy at 298.15 K (Hartree): -399.340191
Heat capacity at 298.15 K (cal/mol K): 35.648
Atomization energy at 0 K (kcal/mol): -1863.357227559
Atomization energy at 298.15 K (kcal/mol): -1874.9661440591
Atomization enthalpy at 298.15 K (kcal/mol): -1886.227420573
Atomization free energy at 298.15 K (kcal/mol): -1729.038926109