Molecule SMILES: c1cncc(nc1=O)N
Rotational constants A, B, C (GHz): 2.44452, 1.77989, 1.10832
Dipole moment mu (Debye): 5.1475
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1034.6779
Zero-point vibrational energy (Hartree): 0.102423
Internal energy at 0 K (Hartree): -432.90171
Internal energy at 298.15 K (Hartree): -432.894155
Enthalpy at 298.15 K (Hartree): -432.89321
Free energy at 298.15 K (Hartree): -432.933774
Heat capacity at 298.15 K (cal/mol K): 28.502
Atomization energy at 0 K (kcal/mol): -1474.848835407
Atomization energy at 298.15 K (kcal/mol): -1482.550880873
Atomization enthalpy at 298.15 K (kcal/mol): -1490.254181357
Atomization free energy at 298.15 K (kcal/mol): -1378.217469479