Molecule SMILES: C#Cc1cncnc1
Rotational constants A, B, C (GHz): 6.08871, 1.5779, 1.25314
Dipole moment mu (Debye): 1.9572
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 884.5438
Zero-point vibrational energy (Hartree): 0.085725
Internal energy at 0 K (Hartree): -340.403477
Internal energy at 298.15 K (Hartree): -340.397205
Enthalpy at 298.15 K (Hartree): -340.396261
Free energy at 298.15 K (Hartree): -340.43388
Heat capacity at 298.15 K (cal/mol K): 23.381
Atomization energy at 0 K (kcal/mol): -1351.673838779
Atomization energy at 298.15 K (kcal/mol): -1358.404500313
Atomization enthalpy at 298.15 K (kcal/mol): -1364.923063805
Atomization free energy at 298.15 K (kcal/mol): -1270.376910284