Molecule SMILES: C(=O)Oc1c([nH]nn1)O
Rotational constants A, B, C (GHz): 3.49656, 1.14486, 0.87643
Dipole moment mu (Debye): 4.5263
Isotropic polarizability alpha (Bohr^3): 58.86
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1190.582
Zero-point vibrational energy (Hartree): 0.077344
Internal energy at 0 K (Hartree): -505.944233
Internal energy at 298.15 K (Hartree): -505.936483
Enthalpy at 298.15 K (Hartree): -505.935538
Free energy at 298.15 K (Hartree): -505.97737
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1228.5233150021
Atomization energy at 298.15 K (kcal/mol): -1234.324635707
Atomization enthalpy at 298.15 K (kcal/mol): -1240.841944181
Atomization free energy at 298.15 K (kcal/mol): -1145.424180659