Molecule SMILES: C#Cc1nc(co1)N
Rotational constants A, B, C (GHz): 6.85767, 1.37554, 1.14715
Dipole moment mu (Debye): 1.7698
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 961.154
Zero-point vibrational energy (Hartree): 0.084192
Internal energy at 0 K (Hartree): -377.515171
Internal energy at 298.15 K (Hartree): -377.508193
Enthalpy at 298.15 K (Hartree): -377.507249
Free energy at 298.15 K (Hartree): -377.546132
Heat capacity at 298.15 K (cal/mol K): 26.116
Atomization energy at 0 K (kcal/mol): -1285.086976262
Atomization energy at 298.15 K (kcal/mol): -1291.373988933
Atomization enthalpy at 298.15 K (kcal/mol): -1297.892552425
Atomization free energy at 298.15 K (kcal/mol): -1203.884174117