Molecule SMILES: OCC(CNC=O)C=O
Rotational constants A, B, C (GHz): 2.44107, 0.93095, 0.72783
Dipole moment mu (Debye): 1.8344
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1519.2991
Zero-point vibrational energy (Hartree): 0.145724
Internal energy at 0 K (Hartree): -476.248666
Internal energy at 298.15 K (Hartree): -476.238574
Enthalpy at 298.15 K (Hartree): -476.237629
Free energy at 298.15 K (Hartree): -476.285395
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1716.0808652591
Atomization energy at 298.15 K (kcal/mol): -1725.7451313681
Atomization enthalpy at 298.15 K (kcal/mol): -1735.8204158721
Atomization free energy at 298.15 K (kcal/mol): -1595.739071766