Molecule SMILES: CNc1c(nn[nH]1)C#C
Rotational constants A, B, C (GHz): 2.27494, 1.56915, 0.93812
Dipole moment mu (Debye): 6.2443
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1190.2208
Zero-point vibrational energy (Hartree): 0.112665
Internal energy at 0 K (Hartree): -412.948711
Internal energy at 298.15 K (Hartree): -412.940068
Enthalpy at 298.15 K (Hartree): -412.939124
Free energy at 298.15 K (Hartree): -412.982259
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1492.071447421
Atomization energy at 298.15 K (kcal/mol): -1499.979315839
Atomization enthalpy at 298.15 K (kcal/mol): -1508.276239837
Atomization free energy at 298.15 K (kcal/mol): -1389.633740716