Molecule SMILES: C(=O)c1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.55833, 1.16067, 0.87603
Dipole moment mu (Debye): 5.4022
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.142
Electronic spatial extent r2 (Bohr^2): 1209.3612
Zero-point vibrational energy (Hartree): 0.088698
Internal energy at 0 K (Hartree): -489.917415
Internal energy at 298.15 K (Hartree): -489.909253
Enthalpy at 298.15 K (Hartree): -489.908309
Free energy at 298.15 K (Hartree): -489.950156
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1360.298949984
Atomization energy at 298.15 K (kcal/mol): -1366.730917234
Atomization enthalpy at 298.15 K (kcal/mol): -1373.841849222
Atomization free energy at 298.15 K (kcal/mol): -1270.57394811