Molecule SMILES: Cc1cncc(n1)O
Rotational constants A, B, C (GHz): 3.71396, 1.98148, 1.30251
Dipole moment mu (Debye): 1.9038
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 889.292
Zero-point vibrational energy (Hartree): 0.108809
Internal energy at 0 K (Hartree): -378.78905
Internal energy at 298.15 K (Hartree): -378.782215
Enthalpy at 298.15 K (Hartree): -378.781271
Free energy at 298.15 K (Hartree): -378.82024
Heat capacity at 298.15 K (cal/mol K): 25.442
Atomization energy at 0 K (kcal/mol): -1456.605893759
Atomization energy at 298.15 K (kcal/mol): -1464.7597457051
Atomization enthalpy at 298.15 K (kcal/mol): -1472.464301207
Atomization free energy at 298.15 K (kcal/mol): -1362.175829403