Molecule SMILES: c1nc(c(o1)NC=O)O
Rotational constants A, B, C (GHz): 2.87265, 1.34553, 1.07592
Dipole moment mu (Debye): 3.1801
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1082.2126
Zero-point vibrational energy (Hartree): 0.089856
Internal energy at 0 K (Hartree): -489.927843
Internal energy at 298.15 K (Hartree): -489.920028
Enthalpy at 298.15 K (Hartree): -489.919084
Free energy at 298.15 K (Hartree): -489.961474
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1366.842613836
Atomization energy at 298.15 K (kcal/mol): -1373.492326709
Atomization enthalpy at 298.15 K (kcal/mol): -1380.603258697
Atomization free energy at 298.15 K (kcal/mol): -1277.676094972