Molecule SMILES: Cc1c([nH]c(=O)[nH]1)C
Rotational constants A, B, C (GHz): 3.45482, 1.7992, 1.20076
Dipole moment mu (Debye): 4.2163
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 980.0706
Zero-point vibrational energy (Hartree): 0.130893
Internal energy at 0 K (Hartree): -379.998997
Internal energy at 298.15 K (Hartree): -379.990711
Enthalpy at 298.15 K (Hartree): -379.989767
Free energy at 298.15 K (Hartree): -380.031366
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1588.006905868
Atomization energy at 298.15 K (kcal/mol): -1597.027347743
Atomization enthalpy at 298.15 K (kcal/mol): -1605.917895255
Atomization free energy at 298.15 K (kcal/mol): -1480.945712851