Molecule SMILES: CNC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.78665, 1.3101, 1.13184
Dipole moment mu (Debye): 1.9254
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1061.5278
Zero-point vibrational energy (Hartree): 0.117193
Internal energy at 0 K (Hartree): -436.977001
Internal energy at 298.15 K (Hartree): -436.968309
Enthalpy at 298.15 K (Hartree): -436.967365
Free energy at 298.15 K (Hartree): -437.010934
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1449.799303636
Atomization energy at 298.15 K (kcal/mol): -1457.675796604
Atomization enthalpy at 298.15 K (kcal/mol): -1465.973348111
Atomization free energy at 298.15 K (kcal/mol): -1350.201075156