Molecule SMILES: COCC(O)CNC=O
Rotational constants A, B, C (GHz): 4.76069, 0.61136, 0.56401
Dipole moment mu (Debye): 4.0904
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1941.4804
Zero-point vibrational energy (Hartree): 0.169219
Internal energy at 0 K (Hartree): -477.434163
Internal energy at 298.15 K (Hartree): -477.423554
Enthalpy at 298.15 K (Hartree): -477.42261
Free energy at 298.15 K (Hartree): -477.471309
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -1832.1392823181
Atomization energy at 298.15 K (kcal/mol): -1843.256231762
Atomization enthalpy at 298.15 K (kcal/mol): -1854.518135785
Atomization free energy at 298.15 K (kcal/mol): -1698.6881983061