Molecule SMILES: CNC(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.51309, 1.16121, 0.91309
Dipole moment mu (Debye): 2.8958
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1291.9937
Zero-point vibrational energy (Hartree): 0.14412
Internal energy at 0 K (Hartree): -476.220383
Internal energy at 298.15 K (Hartree): -476.210263
Enthalpy at 298.15 K (Hartree): -476.209319
Free energy at 298.15 K (Hartree): -476.256044
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -1698.3330282121
Atomization energy at 298.15 K (kcal/mol): -1707.979724069
Atomization enthalpy at 298.15 K (kcal/mol): -1718.055636082
Atomization free energy at 298.15 K (kcal/mol): -1577.321055107