Molecule SMILES: C#Cc1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.75258, 1.15994, 0.89102
Dipole moment mu (Debye): 2.0388
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1226.4585
Zero-point vibrational energy (Hartree): 0.100992
Internal energy at 0 K (Hartree): -432.85946
Internal energy at 298.15 K (Hartree): -432.850957
Enthalpy at 298.15 K (Hartree): -432.850013
Free energy at 298.15 K (Hartree): -432.892353
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1448.336580157
Atomization energy at 298.15 K (kcal/mol): -1455.443747091
Atomization enthalpy at 298.15 K (kcal/mol): -1463.147675084
Atomization free energy at 298.15 K (kcal/mol): -1352.22541919