Molecule SMILES: CC#Cc1cnc(o1)N
Rotational constants A, B, C (GHz): 5.9796, 0.77401, 0.68865
Dipole moment mu (Debye): 2.0034
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1591.35
Zero-point vibrational energy (Hartree): 0.112827
Internal energy at 0 K (Hartree): -416.828238
Internal energy at 298.15 K (Hartree): -416.819437
Enthalpy at 298.15 K (Hartree): -416.818492
Free energy at 298.15 K (Hartree): -416.863598
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1577.3486655031
Atomization energy at 298.15 K (kcal/mol): -1585.1580150081
Atomization enthalpy at 298.15 K (kcal/mol): -1593.454311497
Atomization free energy at 298.15 K (kcal/mol): -1476.4081952721