Molecule SMILES: CNc1cncc(=O)[nH]1
Rotational constants A, B, C (GHz): 2.89617, 1.36076, 0.93301
Dipole moment mu (Debye): 6.6092
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1200.9968
Zero-point vibrational energy (Hartree): 0.126092
Internal energy at 0 K (Hartree): -434.120653
Internal energy at 298.15 K (Hartree): -434.112457
Enthalpy at 298.15 K (Hartree): -434.111513
Free energy at 298.15 K (Hartree): -434.153664
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1611.89491848
Atomization energy at 298.15 K (kcal/mol): -1620.9718361651
Atomization enthalpy at 298.15 K (kcal/mol): -1629.861756168
Atomization free energy at 298.15 K (kcal/mol): -1502.486841803