Molecule SMILES: CC1=NC(C#C)C(=N)N1
Rotational constants A, B, C (GHz): 2.66022, 1.39026, 0.99349
Dipole moment mu (Debye): 4.284
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1186.8233
Zero-point vibrational energy (Hartree): 0.12345
Internal energy at 0 K (Hartree): -396.922287
Internal energy at 298.15 K (Hartree): -396.913455
Enthalpy at 298.15 K (Hartree): -396.91251
Free energy at 298.15 K (Hartree): -396.956017
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1624.094320949
Atomization energy at 298.15 K (kcal/mol): -1632.7727704191
Atomization enthalpy at 298.15 K (kcal/mol): -1641.662062913
Atomization free energy at 298.15 K (kcal/mol): -1515.393446915