Molecule SMILES: C#Cc1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.34757, 1.2984, 0.94154
Dipole moment mu (Debye): 2.7708
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1173.9349
Zero-point vibrational energy (Hartree): 0.113828
Internal energy at 0 K (Hartree): -412.967101
Internal energy at 298.15 K (Hartree): -412.958273
Enthalpy at 298.15 K (Hartree): -412.957329
Free energy at 298.15 K (Hartree): -413.000347
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -1503.611337931
Atomization energy at 298.15 K (kcal/mol): -1511.403117184
Atomization enthalpy at 298.15 K (kcal/mol): -1519.700041182
Atomization free energy at 298.15 K (kcal/mol): -1400.984123508