Molecule SMILES: Cc1c(n(nn1)C=O)N
Rotational constants A, B, C (GHz): 3.4289, 1.29408, 0.9474
Dipole moment mu (Debye): 6.6589
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1174.2049
Zero-point vibrational energy (Hartree): 0.112188
Internal energy at 0 K (Hartree): -450.137121
Internal energy at 298.15 K (Hartree): -450.128425
Enthalpy at 298.15 K (Hartree): -450.127481
Free energy at 298.15 K (Hartree): -450.170801
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1473.624565348
Atomization energy at 298.15 K (kcal/mol): -1481.49854828
Atomization enthalpy at 298.15 K (kcal/mol): -1489.795472278
Atomization free energy at 298.15 K (kcal/mol): -1371.013666159