Molecule SMILES: Cc1c(n[nH]c1N)C#C
Rotational constants A, B, C (GHz): 3.28813, 1.28791, 0.93272
Dipole moment mu (Debye): 3.8227
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1203.0017
Zero-point vibrational energy (Hartree): 0.12424
Internal energy at 0 K (Hartree): -396.922487
Internal energy at 298.15 K (Hartree): -396.913321
Enthalpy at 298.15 K (Hartree): -396.912376
Free energy at 298.15 K (Hartree): -396.95639
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1624.219822749
Atomization energy at 298.15 K (kcal/mol): -1632.688684213
Atomization enthalpy at 298.15 K (kcal/mol): -1641.577976707
Atomization free energy at 298.15 K (kcal/mol): -1515.627507772