Molecule SMILES: O=C1C2NC2C2OC12
Rotational constants A, B, C (GHz): 3.34451, 2.60991, 1.76593
Dipole moment mu (Debye): 4.0078
Isotropic polarizability alpha (Bohr^3): 57.06
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 717.6091
Zero-point vibrational energy (Hartree): 0.096572
Internal energy at 0 K (Hartree): -398.553229
Internal energy at 298.15 K (Hartree): -398.547361
Enthalpy at 298.15 K (Hartree): -398.546417
Free energy at 298.15 K (Hartree): -398.583168
Heat capacity at 298.15 K (cal/mol K): 22.857
Atomization energy at 0 K (kcal/mol): -1320.897032365
Atomization energy at 298.15 K (kcal/mol): -1328.76913277
Atomization enthalpy at 298.15 K (kcal/mol): -1335.880692267
Atomization free energy at 298.15 K (kcal/mol): -1232.419518383