Molecule SMILES: N=C1CN=C(N1)C#C
Rotational constants A, B, C (GHz): 6.09574, 1.38667, 1.13761
Dipole moment mu (Debye): 3.621
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 975.6267
Zero-point vibrational energy (Hartree): 0.095891
Internal energy at 0 K (Hartree): -357.631921
Internal energy at 298.15 K (Hartree): -357.624752
Enthalpy at 298.15 K (Hartree): -357.623807
Free energy at 298.15 K (Hartree): -357.663379
Heat capacity at 298.15 K (cal/mol K): 26.514
Atomization energy at 0 K (kcal/mol): -1346.077713517
Atomization energy at 298.15 K (kcal/mol): -1353.133424713
Atomization enthalpy at 298.15 K (kcal/mol): -1360.244356701
Atomization free energy at 298.15 K (kcal/mol): -1258.449219212