Molecule SMILES: CCNC1CNC1C#N
Rotational constants A, B, C (GHz): 2.29267, 1.10579, 0.81344
Dipole moment mu (Debye): 4.8329
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1453.8696
Zero-point vibrational energy (Hartree): 0.171554
Internal energy at 0 K (Hartree): -399.305242
Internal energy at 298.15 K (Hartree): -399.295647
Enthalpy at 298.15 K (Hartree): -399.294703
Free energy at 298.15 K (Hartree): -399.340556
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1863.716790216
Atomization energy at 298.15 K (kcal/mol): -1875.470661295
Atomization enthalpy at 298.15 K (kcal/mol): -1886.732565318
Atomization free energy at 298.15 K (kcal/mol): -1729.267966894