Molecule SMILES: c1nc(c(c(=O)o1)N)O
Rotational constants A, B, C (GHz): 2.46167, 1.91744, 1.07918
Dipole moment mu (Debye): 3.2555
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1004.1811
Zero-point vibrational energy (Hartree): 0.090516
Internal energy at 0 K (Hartree): -489.950456
Internal energy at 298.15 K (Hartree): -489.943008
Enthalpy at 298.15 K (Hartree): -489.942064
Free energy at 298.15 K (Hartree): -489.98219
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1381.032474853
Atomization energy at 298.15 K (kcal/mol): -1387.9124835291
Atomization enthalpy at 298.15 K (kcal/mol): -1395.0234155171
Atomization free energy at 298.15 K (kcal/mol): -1290.675571416