Molecule SMILES: Cc1c([nH]c(n1)C)C=O
Rotational constants A, B, C (GHz): 2.31567, 1.43994, 0.89774
Dipole moment mu (Debye): 1.6874
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1269.8168
Zero-point vibrational energy (Hartree): 0.135793
Internal energy at 0 K (Hartree): -418.087356
Internal energy at 298.15 K (Hartree): -418.078263
Enthalpy at 298.15 K (Hartree): -418.077319
Free energy at 298.15 K (Hartree): -418.121984
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1739.604922651
Atomization energy at 298.15 K (kcal/mol): -1749.008145016
Atomization enthalpy at 298.15 K (kcal/mol): -1758.491061024
Atomization free energy at 298.15 K (kcal/mol): -1624.83415406