Molecule SMILES: N=CN1C(CC1=N)C#C
Rotational constants A, B, C (GHz): 2.50543, 1.37473, 0.96745
Dipole moment mu (Debye): 4.2136
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1197.0124
Zero-point vibrational energy (Hartree): 0.123853
Internal energy at 0 K (Hartree): -396.891118
Internal energy at 298.15 K (Hartree): -396.882416
Enthalpy at 298.15 K (Hartree): -396.881472
Free energy at 298.15 K (Hartree): -396.92499
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1604.535492928
Atomization energy at 298.15 K (kcal/mol): -1613.295518568
Atomization enthalpy at 298.15 K (kcal/mol): -1622.185438571
Atomization free energy at 298.15 K (kcal/mol): -1495.923725172