Molecule SMILES: Cc1c([nH]nnc1=O)N
Rotational constants A, B, C (GHz): 2.32782, 1.90074, 1.05444
Dipole moment mu (Debye): 8.1458
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1062.3311
Zero-point vibrational energy (Hartree): 0.112774
Internal energy at 0 K (Hartree): -450.128068
Internal energy at 298.15 K (Hartree): -450.119571
Enthalpy at 298.15 K (Hartree): -450.118627
Free energy at 298.15 K (Hartree): -450.161388
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1467.943726371
Atomization energy at 298.15 K (kcal/mol): -1475.942583594
Atomization enthalpy at 298.15 K (kcal/mol): -1484.239507592
Atomization free energy at 298.15 K (kcal/mol): -1365.106923942