Molecule SMILES: Cc1c(n(c(=O)[nH]1)C)N
Rotational constants A, B, C (GHz): 2.39736, 1.62008, 0.98172
Dipole moment mu (Debye): 4.7632
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1187.2001
Zero-point vibrational energy (Hartree): 0.1477
Internal energy at 0 K (Hartree): -435.329486
Internal energy at 298.15 K (Hartree): -435.319624
Enthalpy at 298.15 K (Hartree): -435.31868
Free energy at 298.15 K (Hartree): -435.363952
Heat capacity at 298.15 K (cal/mol K): 35.069
Atomization energy at 0 K (kcal/mol): -1742.596885563
Atomization energy at 298.15 K (kcal/mol): -1752.405478742
Atomization enthalpy at 298.15 K (kcal/mol): -1762.481390755
Atomization free energy at 298.15 K (kcal/mol): -1620.730872709