Molecule SMILES: Cc1c([nH]c(=O)o1)CO
Rotational constants A, B, C (GHz): 2.33658, 1.36994, 0.90279
Dipole moment mu (Debye): 4.5423
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1243.5008
Zero-point vibrational energy (Hartree): 0.123957
Internal energy at 0 K (Hartree): -475.081678
Internal energy at 298.15 K (Hartree): -475.07286
Enthalpy at 298.15 K (Hartree): -475.071916
Free energy at 298.15 K (Hartree): -475.115535
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1611.6370122811
Atomization energy at 298.15 K (kcal/mol): -1620.323619368
Atomization enthalpy at 298.15 K (kcal/mol): -1629.213539371
Atomization free energy at 298.15 K (kcal/mol): -1502.8639747121