Molecule SMILES: NC1C(C#N)C1(N)C#C
Rotational constants A, B, C (GHz): 2.62045, 1.22248, 1.06743
Dipole moment mu (Debye): 4.9363
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1171.369
Zero-point vibrational energy (Hartree): 0.123417
Internal energy at 0 K (Hartree): -396.879298
Internal energy at 298.15 K (Hartree): -396.869866
Enthalpy at 298.15 K (Hartree): -396.868922
Free energy at 298.15 K (Hartree): -396.913124
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1597.118336548
Atomization energy at 298.15 K (kcal/mol): -1605.420280618
Atomization enthalpy at 298.15 K (kcal/mol): -1614.310200621
Atomization free energy at 298.15 K (kcal/mol): -1488.477703378