Molecule SMILES: NCC1(NC1C#N)C#N
Rotational constants A, B, C (GHz): 2.45773, 1.23218, 0.96563
Dipole moment mu (Debye): 1.6172
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1206.8133
Zero-point vibrational energy (Hartree): 0.113092
Internal energy at 0 K (Hartree): -412.970726
Internal energy at 298.15 K (Hartree): -412.961755
Enthalpy at 298.15 K (Hartree): -412.960811
Free energy at 298.15 K (Hartree): -413.004788
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1505.886058056
Atomization energy at 298.15 K (kcal/mol): -1513.588103522
Atomization enthalpy at 298.15 K (kcal/mol): -1521.88502752
Atomization free energy at 298.15 K (kcal/mol): -1403.770890977