Molecule SMILES: CNC(=O)COCC=O
Rotational constants A, B, C (GHz): 4.30186, 0.64524, 0.59606
Dipole moment mu (Debye): 3.38
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1831.6639
Zero-point vibrational energy (Hartree): 0.144271
Internal energy at 0 K (Hartree): -476.245105
Internal energy at 298.15 K (Hartree): -476.23454
Enthalpy at 298.15 K (Hartree): -476.233596
Free energy at 298.15 K (Hartree): -476.28327
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1713.8463057101
Atomization energy at 298.15 K (kcal/mol): -1723.213760062
Atomization enthalpy at 298.15 K (kcal/mol): -1733.289672075
Atomization free energy at 298.15 K (kcal/mol): -1594.405615141