Molecule SMILES: Cc1c([nH]c(=O)[nH]1)CO
Rotational constants A, B, C (GHz): 2.2881, 1.35867, 0.8913
Dipole moment mu (Debye): 4.34
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1269.7045
Zero-point vibrational energy (Hartree): 0.13646
Internal energy at 0 K (Hartree): -455.20797
Internal energy at 298.15 K (Hartree): -455.198846
Enthalpy at 298.15 K (Hartree): -455.197902
Free energy at 298.15 K (Hartree): -455.242018
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1678.6154404141
Atomization energy at 298.15 K (kcal/mol): -1687.998582491
Atomization enthalpy at 298.15 K (kcal/mol): -1697.4814984991
Atomization free energy at 298.15 K (kcal/mol): -1563.224692931