Molecule SMILES: C1C(=O)CN(C1=O)C=O
Rotational constants A, B, C (GHz): 3.50802, 1.22462, 0.91809
Dipole moment mu (Debye): 3.2934
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1163.4849
Zero-point vibrational energy (Hartree): 0.099574
Internal energy at 0 K (Hartree): -473.896033
Internal energy at 298.15 K (Hartree): -473.887918
Enthalpy at 298.15 K (Hartree): -473.886974
Free energy at 298.15 K (Hartree): -473.930003
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1495.48572389
Atomization energy at 298.15 K (kcal/mol): -1502.836364316
Atomization enthalpy at 298.15 K (kcal/mol): -1510.540292309
Atomization free energy at 298.15 K (kcal/mol): -1400.15455661