Molecule SMILES: C#Cc1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 3.4179, 1.28606, 0.93761
Dipole moment mu (Debye): 1.1596
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1177.0157
Zero-point vibrational energy (Hartree): 0.113536
Internal energy at 0 K (Hartree): -412.973911
Internal energy at 298.15 K (Hartree): -412.964918
Enthalpy at 298.15 K (Hartree): -412.963974
Free energy at 298.15 K (Hartree): -413.007196
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1507.884674221
Atomization energy at 298.15 K (kcal/mol): -1515.572914489
Atomization enthalpy at 298.15 K (kcal/mol): -1523.869838487
Atomization free energy at 298.15 K (kcal/mol): -1405.281932649