Molecule SMILES: CNc1c[nH]cnc1=O
Rotational constants A, B, C (GHz): 3.13179, 1.45084, 1.01718
Dipole moment mu (Debye): 7.05
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1126.9367
Zero-point vibrational energy (Hartree): 0.126747
Internal energy at 0 K (Hartree): -434.112477
Internal energy at 298.15 K (Hartree): -434.104379
Enthalpy at 298.15 K (Hartree): -434.103435
Free energy at 298.15 K (Hartree): -434.145401
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1606.764404896
Atomization energy at 298.15 K (kcal/mol): -1615.902818463
Atomization enthalpy at 298.15 K (kcal/mol): -1624.792738466
Atomization free energy at 298.15 K (kcal/mol): -1497.301734936