Molecule SMILES: C#Cc1cccnc1O
Rotational constants A, B, C (GHz): 3.06951, 1.53144, 1.0217
Dipole moment mu (Debye): 1.0825
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1082.1917
Zero-point vibrational energy (Hartree): 0.102327
Internal energy at 0 K (Hartree): -399.589997
Internal energy at 298.15 K (Hartree): -399.582677
Enthalpy at 298.15 K (Hartree): -399.581733
Free energy at 298.15 K (Hartree): -399.621692
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1576.797085092
Atomization energy at 298.15 K (kcal/mol): -1584.647850191
Atomization enthalpy at 298.15 K (kcal/mol): -1592.351778184
Atomization free energy at 298.15 K (kcal/mol): -1480.550382181