Molecule SMILES: CC#Cc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.67844, 0.96292, 0.76741
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1446.5247
Zero-point vibrational energy (Hartree): 0.125437
Internal energy at 0 K (Hartree): -396.935522
Internal energy at 298.15 K (Hartree): -396.926453
Enthalpy at 298.15 K (Hartree): -396.925509
Free energy at 298.15 K (Hartree): -396.970544
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1632.399402564
Atomization energy at 298.15 K (kcal/mol): -1640.929132401
Atomization enthalpy at 298.15 K (kcal/mol): -1649.819052404
Atomization free energy at 298.15 K (kcal/mol): -1524.5092701581