Molecule SMILES: c1cncc(c1O)N
Rotational constants A, B, C (GHz): 3.42187, 2.27012, 1.36652
Dipole moment mu (Debye): 3.2207
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 839.4815
Zero-point vibrational energy (Hartree): 0.109917
Internal energy at 0 K (Hartree): -378.781043
Internal energy at 298.15 K (Hartree): -378.774316
Enthalpy at 298.15 K (Hartree): -378.773372
Free energy at 298.15 K (Hartree): -378.811485
Heat capacity at 298.15 K (cal/mol K): 26.453
Atomization energy at 0 K (kcal/mol): -1451.581429196
Atomization energy at 298.15 K (kcal/mol): -1459.803052114
Atomization enthalpy at 298.15 K (kcal/mol): -1467.507607616
Atomization free energy at 298.15 K (kcal/mol): -1356.681988108