Molecule SMILES: CNC(=O)C(O)CC=O
Rotational constants A, B, C (GHz): 2.99185, 0.85258, 0.69946
Dipole moment mu (Debye): 3.8513
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1578.636
Zero-point vibrational energy (Hartree): 0.144866
Internal energy at 0 K (Hartree): -476.260855
Internal energy at 298.15 K (Hartree): -476.2504
Enthalpy at 298.15 K (Hartree): -476.249456
Free energy at 298.15 K (Hartree): -476.298182
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1723.72957246
Atomization energy at 298.15 K (kcal/mol): -1733.166052802
Atomization enthalpy at 298.15 K (kcal/mol): -1743.241964815
Atomization free energy at 298.15 K (kcal/mol): -1603.763029349