Molecule SMILES: Cc1ccnc(n1)O
Rotational constants A, B, C (GHz): 3.88501, 1.95966, 1.31314
Dipole moment mu (Debye): 2.2668
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 885.167
Zero-point vibrational energy (Hartree): 0.109186
Internal energy at 0 K (Hartree): -378.800093
Internal energy at 298.15 K (Hartree): -378.793245
Enthalpy at 298.15 K (Hartree): -378.792301
Free energy at 298.15 K (Hartree): -378.83168
Heat capacity at 298.15 K (cal/mol K): 25.171
Atomization energy at 0 K (kcal/mol): -1463.535475646
Atomization energy at 298.15 K (kcal/mol): -1471.6811699751
Atomization enthalpy at 298.15 K (kcal/mol): -1479.385725477
Atomization free energy at 298.15 K (kcal/mol): -1369.354532363