Molecule SMILES: c1c(nc([nH]1)O)C=O
Rotational constants A, B, C (GHz): 5.4794, 1.42668, 1.13195
Dipole moment mu (Debye): 5.6961
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 949.36
Zero-point vibrational energy (Hartree): 0.085159
Internal energy at 0 K (Hartree): -414.712133
Internal energy at 298.15 K (Hartree): -414.70548
Enthalpy at 298.15 K (Hartree): -414.704536
Free energy at 298.15 K (Hartree): -414.743061
Heat capacity at 298.15 K (cal/mol K): 24.463
Atomization energy at 0 K (kcal/mol): -1272.006551157
Atomization energy at 298.15 K (kcal/mol): -1278.4968767441
Atomization enthalpy at 298.15 K (kcal/mol): -1285.015440236
Atomization free energy at 298.15 K (kcal/mol): -1190.527017543