Molecule SMILES: c1c(onc1O)C(=O)N
Rotational constants A, B, C (GHz): 4.65987, 1.05591, 0.86085
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1223.6128
Zero-point vibrational energy (Hartree): 0.089503
Internal energy at 0 K (Hartree): -489.913116
Internal energy at 298.15 K (Hartree): -489.905193
Enthalpy at 298.15 K (Hartree): -489.904248
Free energy at 298.15 K (Hartree): -489.945972
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1357.6012887931
Atomization energy at 298.15 K (kcal/mol): -1364.183230694
Atomization enthalpy at 298.15 K (kcal/mol): -1371.293535173
Atomization free energy at 298.15 K (kcal/mol): -1267.948450454