Molecule SMILES: c1c(nc([nH]1)C=O)O
Rotational constants A, B, C (GHz): 5.36217, 1.43661, 1.13305
Dipole moment mu (Debye): 4.5166
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 949.4311
Zero-point vibrational energy (Hartree): 0.084995
Internal energy at 0 K (Hartree): -414.706681
Internal energy at 298.15 K (Hartree): -414.700049
Enthalpy at 298.15 K (Hartree): -414.699105
Free energy at 298.15 K (Hartree): -414.737561
Heat capacity at 298.15 K (cal/mol K): 24.456
Atomization energy at 0 K (kcal/mol): -1268.5853720891
Atomization energy at 298.15 K (kcal/mol): -1275.088875365
Atomization enthalpy at 298.15 K (kcal/mol): -1281.607438857
Atomization free energy at 298.15 K (kcal/mol): -1187.0757180431