Molecule SMILES: C#Cc1ncncn1
Rotational constants A, B, C (GHz): 6.46088, 1.63923, 1.3075
Dipole moment mu (Debye): 0.6692
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 844.2441
Zero-point vibrational energy (Hartree): 0.073895
Internal energy at 0 K (Hartree): -356.45202
Internal energy at 298.15 K (Hartree): -356.445871
Enthalpy at 298.15 K (Hartree): -356.444927
Free energy at 298.15 K (Hartree): -356.482395
Heat capacity at 298.15 K (cal/mol K): 22.307
Atomization energy at 0 K (kcal/mol): -1233.530836822
Atomization energy at 298.15 K (kcal/mol): -1239.44950171
Atomization enthalpy at 298.15 K (kcal/mol): -1245.375069197
Atomization free energy at 298.15 K (kcal/mol): -1158.593712042