Molecule SMILES: CC(=O)OCCNC=O
Rotational constants A, B, C (GHz): 4.5912, 0.64197, 0.60207
Dipole moment mu (Debye): 4.0207
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1815.6286
Zero-point vibrational energy (Hartree): 0.145576
Internal energy at 0 K (Hartree): -476.286923
Internal energy at 298.15 K (Hartree): -476.27662
Enthalpy at 298.15 K (Hartree): -476.275676
Free energy at 298.15 K (Hartree): -476.325
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1740.0874770721
Atomization energy at 298.15 K (kcal/mol): -1749.619338782
Atomization enthalpy at 298.15 K (kcal/mol): -1759.695250795
Atomization free energy at 298.15 K (kcal/mol): -1620.591565711