Molecule SMILES: C1Cc2c([nH]c(=O)[nH]2)C1
Rotational constants A, B, C (GHz): 4.52854, 1.22031, 0.98117
Dipole moment mu (Debye): 3.9863
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1165.6388
Zero-point vibrational energy (Hartree): 0.139686
Internal energy at 0 K (Hartree): -418.079163
Internal energy at 298.15 K (Hartree): -418.071593
Enthalpy at 298.15 K (Hartree): -418.070649
Free energy at 298.15 K (Hartree): -418.111199
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1734.463741414
Atomization energy at 298.15 K (kcal/mol): -1744.822659986
Atomization enthalpy at 298.15 K (kcal/mol): -1754.305575994
Atomization free energy at 298.15 K (kcal/mol): -1618.066469495