Molecule SMILES: CC#Cc1ncc(o1)N
Rotational constants A, B, C (GHz): 5.71367, 0.78943, 0.69715
Dipole moment mu (Debye): 2.74
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1579.3116
Zero-point vibrational energy (Hartree): 0.112377
Internal energy at 0 K (Hartree): -416.818044
Internal energy at 298.15 K (Hartree): -416.809109
Enthalpy at 298.15 K (Hartree): -416.808165
Free energy at 298.15 K (Hartree): -416.853902
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1570.951838757
Atomization energy at 298.15 K (kcal/mol): -1578.677102056
Atomization enthalpy at 298.15 K (kcal/mol): -1586.974026054
Atomization free energy at 298.15 K (kcal/mol): -1470.3238680081