Molecule SMILES: CC#Cc1cncn1C
Rotational constants A, B, C (GHz): 3.67791, 0.98621, 0.78534
Dipole moment mu (Debye): 4.0836
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1438.8431
Zero-point vibrational energy (Hartree): 0.136295
Internal energy at 0 K (Hartree): -380.894145
Internal energy at 298.15 K (Hartree): -380.884808
Enthalpy at 298.15 K (Hartree): -380.883864
Free energy at 298.15 K (Hartree): -380.930788
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1755.039134015
Atomization energy at 298.15 K (kcal/mol): -1764.2898716931
Atomization enthalpy at 298.15 K (kcal/mol): -1773.772787701
Atomization free energy at 298.15 K (kcal/mol): -1641.7888197311