Molecule SMILES: NC1C2NC(=NC12)C#C
Rotational constants A, B, C (GHz): 3.7628, 1.20349, 1.16155
Dipole moment mu (Debye): 2.7539
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1097.9977
Zero-point vibrational energy (Hartree): 0.125221
Internal energy at 0 K (Hartree): -396.877195
Internal energy at 298.15 K (Hartree): -396.869114
Enthalpy at 298.15 K (Hartree): -396.86817
Free energy at 298.15 K (Hartree): -396.909584
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1595.798685121
Atomization energy at 298.15 K (kcal/mol): -1604.94839385
Atomization enthalpy at 298.15 K (kcal/mol): -1613.838313853
Atomization free energy at 298.15 K (kcal/mol): -1486.256321518