Molecule SMILES: Cc1c([nH]c(=O)cn1)N
Rotational constants A, B, C (GHz): 3.06925, 1.42236, 0.97874
Dipole moment mu (Debye): 5.7943
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1152.3245
Zero-point vibrational energy (Hartree): 0.125483
Internal energy at 0 K (Hartree): -434.133569
Internal energy at 298.15 K (Hartree): -434.125281
Enthalpy at 298.15 K (Hartree): -434.124337
Free energy at 298.15 K (Hartree): -434.166198
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1619.999824724
Atomization energy at 298.15 K (kcal/mol): -1629.019011581
Atomization enthalpy at 298.15 K (kcal/mol): -1637.9089315841
Atomization free energy at 298.15 K (kcal/mol): -1510.352039609