Molecule SMILES: C#Cc1cnc(o1)N
Rotational constants A, B, C (GHz): 6.58257, 1.39963, 1.15523
Dipole moment mu (Debye): 1.9726
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 953.2032
Zero-point vibrational energy (Hartree): 0.084408
Internal energy at 0 K (Hartree): -377.527126
Internal energy at 298.15 K (Hartree): -377.520181
Enthalpy at 298.15 K (Hartree): -377.519237
Free energy at 298.15 K (Hartree): -377.558022
Heat capacity at 298.15 K (cal/mol K): 26.113
Atomization energy at 0 K (kcal/mol): -1292.588846357
Atomization energy at 298.15 K (kcal/mol): -1298.896566825
Atomization enthalpy at 298.15 K (kcal/mol): -1305.415130317
Atomization free energy at 298.15 K (kcal/mol): -1211.345256127