Molecule SMILES: COC(=O)NCCC=O
Rotational constants A, B, C (GHz): 5.73829, 0.60004, 0.5794
Dipole moment mu (Debye): 3.0878
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1879.5576
Zero-point vibrational energy (Hartree): 0.145159
Internal energy at 0 K (Hartree): -476.270445
Internal energy at 298.15 K (Hartree): -476.259892
Enthalpy at 298.15 K (Hartree): -476.258948
Free energy at 298.15 K (Hartree): -476.308417
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1729.74738377
Atomization energy at 298.15 K (kcal/mol): -1739.12236823
Atomization enthalpy at 298.15 K (kcal/mol): -1749.198280243
Atomization free energy at 298.15 K (kcal/mol): -1610.185583964