Molecule SMILES: c1c([nH]c(=O)[nH]1)CO
Rotational constants A, B, C (GHz): 6.64679, 1.2472, 1.05728
Dipole moment mu (Debye): 4.3879
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1035.1903
Zero-point vibrational energy (Hartree): 0.107823
Internal energy at 0 K (Hartree): -415.907429
Internal energy at 298.15 K (Hartree): -415.899456
Enthalpy at 298.15 K (Hartree): -415.898511
Free energy at 298.15 K (Hartree): -415.941176
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1394.213928907
Atomization energy at 298.15 K (kcal/mol): -1401.653048102
Atomization enthalpy at 298.15 K (kcal/mol): -1409.356976095
Atomization free energy at 298.15 K (kcal/mol): -1301.132381392