Molecule SMILES: COCC(=O)CNC=O
Rotational constants A, B, C (GHz): 2.58115, 0.87696, 0.6993
Dipole moment mu (Debye): 3.033
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1589.0491
Zero-point vibrational energy (Hartree): 0.144816
Internal energy at 0 K (Hartree): -476.24739
Internal energy at 298.15 K (Hartree): -476.237155
Enthalpy at 298.15 K (Hartree): -476.236211
Free energy at 298.15 K (Hartree): -476.284689
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1715.2801637751
Atomization energy at 298.15 K (kcal/mol): -1724.854696097
Atomization enthalpy at 298.15 K (kcal/mol): -1734.9306081101
Atomization free energy at 298.15 K (kcal/mol): -1595.296050412