Molecule SMILES: N=C1CNC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.94965, 1.52807, 1.05066
Dipole moment mu (Debye): 4.2459
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1047.1435
Zero-point vibrational energy (Hartree): 0.09015
Internal energy at 0 K (Hartree): -489.94341
Internal energy at 298.15 K (Hartree): -489.935848
Enthalpy at 298.15 K (Hartree): -489.934904
Free energy at 298.15 K (Hartree): -489.976208
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1376.611046439
Atomization energy at 298.15 K (kcal/mol): -1383.419519089
Atomization enthalpy at 298.15 K (kcal/mol): -1390.5304510771
Atomization free energy at 298.15 K (kcal/mol): -1286.921812578