Molecule SMILES: c1c([nH]nc1O)CO
Rotational constants A, B, C (GHz): 6.79975, 1.22176, 1.06621
Dipole moment mu (Debye): 1.4423
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1038.645
Zero-point vibrational energy (Hartree): 0.108837
Internal energy at 0 K (Hartree): -415.874484
Internal energy at 298.15 K (Hartree): -415.867102
Enthalpy at 298.15 K (Hartree): -415.866158
Free energy at 298.15 K (Hartree): -415.906389
Heat capacity at 298.15 K (cal/mol K): 27.169
Atomization energy at 0 K (kcal/mol): -1373.5406449021
Atomization energy at 298.15 K (kcal/mol): -1381.3506219161
Atomization enthalpy at 298.15 K (kcal/mol): -1389.055177418
Atomization free energy at 298.15 K (kcal/mol): -1279.3032258091