Molecule SMILES: c1c(nc[nH]c1=O)CO
Rotational constants A, B, C (GHz): 3.90019, 1.12055, 0.88853
Dipole moment mu (Debye): 2.9634
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1226.2378
Zero-point vibrational energy (Hartree): 0.114876
Internal energy at 0 K (Hartree): -454.011413
Internal energy at 298.15 K (Hartree): -454.003759
Enthalpy at 298.15 K (Hartree): -454.002815
Free energy at 298.15 K (Hartree): -454.044189
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1555.6167738151
Atomization energy at 298.15 K (kcal/mol): -1564.1452486341
Atomization enthalpy at 298.15 K (kcal/mol): -1572.4421726321
Atomization free energy at 298.15 K (kcal/mol): -1452.798796656