Molecule SMILES: CC#Cc1nc(co1)N
Rotational constants A, B, C (GHz): 6.30642, 0.7676, 0.68777
Dipole moment mu (Debye): 1.1845
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1598.9486
Zero-point vibrational energy (Hartree): 0.112529
Internal energy at 0 K (Hartree): -416.817531
Internal energy at 298.15 K (Hartree): -416.808651
Enthalpy at 298.15 K (Hartree): -416.807707
Free energy at 298.15 K (Hartree): -416.853665
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1570.62992664
Atomization energy at 298.15 K (kcal/mol): -1578.389702934
Atomization enthalpy at 298.15 K (kcal/mol): -1586.686626932
Atomization free energy at 298.15 K (kcal/mol): -1470.175148375