Molecule SMILES: c1c(cnc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 5.82367, 1.59174, 1.25007
Dipole moment mu (Debye): 5.158
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 871.2338
Zero-point vibrational energy (Hartree): 0.085453
Internal energy at 0 K (Hartree): -414.712448
Internal energy at 298.15 K (Hartree): -414.705901
Enthalpy at 298.15 K (Hartree): -414.704957
Free energy at 298.15 K (Hartree): -414.743212
Heat capacity at 298.15 K (cal/mol K): 24.32
Atomization energy at 0 K (kcal/mol): -1272.204216492
Atomization energy at 298.15 K (kcal/mol): -1278.761058033
Atomization enthalpy at 298.15 K (kcal/mol): -1285.279621525
Atomization free energy at 298.15 K (kcal/mol): -1190.621771402