Molecule SMILES: C#Cc1[nH]c(c(n1)N)N
Rotational constants A, B, C (GHz): 3.7752, 1.12494, 0.87214
Dipole moment mu (Debye): 2.843
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1260.3061
Zero-point vibrational energy (Hartree): 0.113711
Internal energy at 0 K (Hartree): -412.988692
Internal energy at 298.15 K (Hartree): -412.979927
Enthalpy at 298.15 K (Hartree): -412.978983
Free energy at 298.15 K (Hartree): -413.021825
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1517.15988475
Atomization energy at 298.15 K (kcal/mol): -1524.99119707
Atomization enthalpy at 298.15 K (kcal/mol): -1533.288121068
Atomization free energy at 298.15 K (kcal/mol): -1414.46176181