Molecule SMILES: c1c([nH]cn1)CO
Rotational constants A, B, C (GHz): 7.49983, 1.92913, 1.56793
Dipole moment mu (Debye): 4.8687
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 740.2332
Zero-point vibrational energy (Hartree): 0.103681
Internal energy at 0 K (Hartree): -340.660061
Internal energy at 298.15 K (Hartree): -340.653531
Enthalpy at 298.15 K (Hartree): -340.652587
Free energy at 298.15 K (Hartree): -340.691257
Heat capacity at 298.15 K (cal/mol K): 22.932
Atomization energy at 0 K (kcal/mol): -1279.512186306
Atomization energy at 298.15 K (kcal/mol): -1286.968248244
Atomization enthalpy at 298.15 K (kcal/mol): -1294.08043525
Atomization free energy at 298.15 K (kcal/mol): -1194.213005409