Molecule SMILES: CC(=O)COC(=O)NC
Rotational constants A, B, C (GHz): 3.97675, 0.84602, 0.83068
Dipole moment mu (Debye): 2.0839
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1486.4237
Zero-point vibrational energy (Hartree): 0.144556
Internal energy at 0 K (Hartree): -476.283946
Internal energy at 298.15 K (Hartree): -476.273337
Enthalpy at 298.15 K (Hartree): -476.272392
Free energy at 298.15 K (Hartree): -476.321501
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -1738.2193827791
Atomization energy at 298.15 K (kcal/mol): -1747.559226735
Atomization enthalpy at 298.15 K (kcal/mol): -1757.6345112391
Atomization free energy at 298.15 K (kcal/mol): -1618.39591172