Molecule SMILES: CNc1c[nH]ncc1=O
Rotational constants A, B, C (GHz): 2.76035, 1.49389, 0.97592
Dipole moment mu (Debye): 5.0792
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1156.0023
Zero-point vibrational energy (Hartree): 0.126423
Internal energy at 0 K (Hartree): -434.093878
Internal energy at 298.15 K (Hartree): -434.085668
Enthalpy at 298.15 K (Hartree): -434.084724
Free energy at 298.15 K (Hartree): -434.12706
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1595.093365005
Atomization energy at 298.15 K (kcal/mol): -1604.161497564
Atomization enthalpy at 298.15 K (kcal/mol): -1613.051417567
Atomization free energy at 298.15 K (kcal/mol): -1485.792592367