Molecule SMILES: Cc1c([nH]c(=O)o1)C=O
Rotational constants A, B, C (GHz): 2.42228, 1.47018, 0.92013
Dipole moment mu (Debye): 3.8652
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1176.1346
Zero-point vibrational energy (Hartree): 0.100384
Internal energy at 0 K (Hartree): -473.90349
Internal energy at 298.15 K (Hartree): -473.895376
Enthalpy at 298.15 K (Hartree): -473.894432
Free energy at 298.15 K (Hartree): -473.936456
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1500.165058503
Atomization energy at 298.15 K (kcal/mol): -1507.516326438
Atomization enthalpy at 298.15 K (kcal/mol): -1515.2202544311
Atomization free energy at 298.15 K (kcal/mol): -1404.203872187