Molecule SMILES: NC(C#C)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.27867, 1.2924, 0.96508
Dipole moment mu (Debye): 1.9773
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1156.9787
Zero-point vibrational energy (Hartree): 0.114573
Internal energy at 0 K (Hartree): -412.966773
Internal energy at 298.15 K (Hartree): -412.958555
Enthalpy at 298.15 K (Hartree): -412.957611
Free energy at 298.15 K (Hartree): -413.000453
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1503.405514979
Atomization energy at 298.15 K (kcal/mol): -1511.580074722
Atomization enthalpy at 298.15 K (kcal/mol): -1519.87699872
Atomization free energy at 298.15 K (kcal/mol): -1401.050639462