Molecule SMILES: c1cncc(=O)nc1N
Rotational constants A, B, C (GHz): 2.48496, 1.76799, 1.12826
Dipole moment mu (Debye): 5.425
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1025.1105
Zero-point vibrational energy (Hartree): 0.102611
Internal energy at 0 K (Hartree): -432.906652
Internal energy at 298.15 K (Hartree): -432.899133
Enthalpy at 298.15 K (Hartree): -432.898189
Free energy at 298.15 K (Hartree): -432.938623
Heat capacity at 298.15 K (cal/mol K): 28.415
Atomization energy at 0 K (kcal/mol): -1477.949984885
Atomization energy at 298.15 K (kcal/mol): -1485.674620675
Atomization enthalpy at 298.15 K (kcal/mol): -1493.378548668
Atomization free energy at 298.15 K (kcal/mol): -1381.26026062