Molecule SMILES: CC(=O)COC(=O)N
Rotational constants A, B, C (GHz): 4.55085, 1.2186, 1.20535
Dipole moment mu (Debye): 1.9634
Isotropic polarizability alpha (Bohr^3): 58.17
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1053.0129
Zero-point vibrational energy (Hartree): 0.116582
Internal energy at 0 K (Hartree): -436.99996
Internal energy at 298.15 K (Hartree): -436.991052
Enthalpy at 298.15 K (Hartree): -436.990107
Free energy at 298.15 K (Hartree): -437.034594
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1464.2062827671
Atomization energy at 298.15 K (kcal/mol): -1471.9472337911
Atomization enthalpy at 298.15 K (kcal/mol): -1480.2441577891
Atomization free energy at 298.15 K (kcal/mol): -1365.047938096