Molecule SMILES: C#Cc1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 2.05207, 1.89379, 0.98749
Dipole moment mu (Debye): 2.9063
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1125.2968
Zero-point vibrational energy (Hartree): 0.113558
Internal energy at 0 K (Hartree): -412.98127
Internal energy at 298.15 K (Hartree): -412.972377
Enthalpy at 298.15 K (Hartree): -412.971433
Free energy at 298.15 K (Hartree): -413.014258
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1512.502512952
Atomization energy at 298.15 K (kcal/mol): -1520.25350412
Atomization enthalpy at 298.15 K (kcal/mol): -1528.550428118
Atomization free energy at 298.15 K (kcal/mol): -1409.713401207