Molecule SMILES: OC1C2NC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.73788, 1.50088, 1.29326
Dipole moment mu (Debye): 2.0857
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1001.9187
Zero-point vibrational energy (Hartree): 0.125325
Internal energy at 0 K (Hartree): -474.994878
Internal energy at 298.15 K (Hartree): -474.987331
Enthalpy at 298.15 K (Hartree): -474.986387
Free energy at 298.15 K (Hartree): -475.026845
Heat capacity at 298.15 K (cal/mol K): 29.451
Atomization energy at 0 K (kcal/mol): -1557.1692310811
Atomization energy at 298.15 K (kcal/mol): -1566.653402107
Atomization enthalpy at 298.15 K (kcal/mol): -1575.54332211
Atomization free energy at 298.15 K (kcal/mol): -1447.210201502