Molecule SMILES: N=C1NC2=C(OCO2)O1
Rotational constants A, B, C (GHz): 4.95166, 1.35949, 1.0865
Dipole moment mu (Debye): 2.3354
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1015.2056
Zero-point vibrational energy (Hartree): 0.090914
Internal energy at 0 K (Hartree): -489.847997
Internal energy at 298.15 K (Hartree): -489.841273
Enthalpy at 298.15 K (Hartree): -489.840329
Free energy at 298.15 K (Hartree): -489.87908
Heat capacity at 298.15 K (cal/mol K): 25.828
Atomization energy at 0 K (kcal/mol): -1316.7385302221
Atomization energy at 298.15 K (kcal/mol): -1324.072855414
Atomization enthalpy at 298.15 K (kcal/mol): -1331.183787402
Atomization free energy at 298.15 K (kcal/mol): -1225.973118426