Molecule SMILES: N=C(C#N)N1CC1C#C
Rotational constants A, B, C (GHz): 2.11559, 1.62813, 1.13463
Dipole moment mu (Debye): 5.2307
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1075.721
Zero-point vibrational energy (Hartree): 0.099503
Internal energy at 0 K (Hartree): -395.667838
Internal energy at 298.15 K (Hartree): -395.659303
Enthalpy at 298.15 K (Hartree): -395.658359
Free energy at 298.15 K (Hartree): -395.701511
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1464.767903322
Atomization energy at 298.15 K (kcal/mol): -1471.855617477
Atomization enthalpy at 298.15 K (kcal/mol): -1479.55954547
Atomization free energy at 298.15 K (kcal/mol): -1369.402223047