Molecule SMILES: CNc1c[nH]nnc1=O
Rotational constants A, B, C (GHz): 3.24447, 1.43522, 1.0125
Dipole moment mu (Debye): 7.2391
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1111.0168
Zero-point vibrational energy (Hartree): 0.113888
Internal energy at 0 K (Hartree): -450.109102
Internal energy at 298.15 K (Hartree): -450.101008
Enthalpy at 298.15 K (Hartree): -450.100064
Free energy at 298.15 K (Hartree): -450.142255
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1456.042390677
Atomization energy at 298.15 K (kcal/mol): -1464.294134027
Atomization enthalpy at 298.15 K (kcal/mol): -1472.591058025
Atomization free energy at 298.15 K (kcal/mol): -1353.100794245