Molecule SMILES: Cc1c([nH]nn1)C(=O)C
Rotational constants A, B, C (GHz): 2.66109, 1.51399, 0.9767
Dipole moment mu (Debye): 3.5125
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1158.9994
Zero-point vibrational energy (Hartree): 0.123758
Internal energy at 0 K (Hartree): -434.097458
Internal energy at 298.15 K (Hartree): -434.088595
Enthalpy at 298.15 K (Hartree): -434.08765
Free energy at 298.15 K (Hartree): -434.132666
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1597.3398472251
Atomization energy at 298.15 K (kcal/mol): -1605.9982164071
Atomization enthalpy at 298.15 K (kcal/mol): -1614.887508901
Atomization free energy at 298.15 K (kcal/mol): -1489.3104078211