Molecule SMILES: C#Cc1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 2.94849, 1.35508, 0.9298
Dipole moment mu (Debye): 1.2826
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1177.6911
Zero-point vibrational energy (Hartree): 0.101152
Internal energy at 0 K (Hartree): -432.877393
Internal energy at 298.15 K (Hartree): -432.868904
Enthalpy at 298.15 K (Hartree): -432.86796
Free energy at 298.15 K (Hartree): -432.91004
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1459.589699054
Atomization energy at 298.15 K (kcal/mol): -1466.705651114
Atomization enthalpy at 298.15 K (kcal/mol): -1474.409579107
Atomization free energy at 298.15 K (kcal/mol): -1363.324170873