Molecule SMILES: C#Cc1[nH]c(cn1)N
Rotational constants A, B, C (GHz): 6.50753, 1.35605, 1.12543
Dipole moment mu (Debye): 4.1292
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 987.9533
Zero-point vibrational energy (Hartree): 0.096723
Internal energy at 0 K (Hartree): -357.644745
Internal energy at 298.15 K (Hartree): -357.637452
Enthalpy at 298.15 K (Hartree): -357.636508
Free energy at 298.15 K (Hartree): -357.676019
Heat capacity at 298.15 K (cal/mol K): 27.297
Atomization energy at 0 K (kcal/mol): -1354.124888933
Atomization energy at 298.15 K (kcal/mol): -1361.102789013
Atomization enthalpy at 298.15 K (kcal/mol): -1368.21434851
Atomization free energy at 298.15 K (kcal/mol): -1266.380932972