Molecule SMILES: C(=O)c1nc(on1)C=O
Rotational constants A, B, C (GHz): 7.50297, 0.89163, 0.79692
Dipole moment mu (Debye): 3.0484
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.1197
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1283.4354
Zero-point vibrational energy (Hartree): 0.064515
Internal energy at 0 K (Hartree): -488.68135
Internal energy at 298.15 K (Hartree): -488.673903
Enthalpy at 298.15 K (Hartree): -488.672959
Free energy at 298.15 K (Hartree): -488.714156
Heat capacity at 298.15 K (cal/mol K): 24.947
Atomization energy at 0 K (kcal/mol): -1212.5086578131
Atomization energy at 298.15 K (kcal/mol): -1217.61218851
Atomization enthalpy at 298.15 K (kcal/mol): -1223.537128488
Atomization free energy at 298.15 K (kcal/mol): -1136.1954057961