Molecule SMILES: c1cncc(=O)nc1
Rotational constants A, B, C (GHz): 3.57416, 2.37579, 1.6242
Dipole moment mu (Debye): 3.6673
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 747.5576
Zero-point vibrational energy (Hartree): 0.085428
Internal energy at 0 K (Hartree): -377.544267
Internal energy at 298.15 K (Hartree): -377.538161
Enthalpy at 298.15 K (Hartree): -377.537217
Free energy at 298.15 K (Hartree): -377.574558
Heat capacity at 298.15 K (cal/mol K): 22.606
Atomization energy at 0 K (kcal/mol): -1303.344978126
Atomization energy at 298.15 K (kcal/mol): -1310.1791786451
Atomization enthalpy at 298.15 K (kcal/mol): -1316.697742137
Atomization free energy at 298.15 K (kcal/mol): -1221.7217449511