Molecule SMILES: CCC(=O)COC(=O)N
Rotational constants A, B, C (GHz): 4.0668, 0.81463, 0.80422
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1511.203
Zero-point vibrational energy (Hartree): 0.145189
Internal energy at 0 K (Hartree): -476.289075
Internal energy at 298.15 K (Hartree): -476.27886
Enthalpy at 298.15 K (Hartree): -476.277916
Free energy at 298.15 K (Hartree): -476.325992
Heat capacity at 298.15 K (cal/mol K): 35.377
Atomization energy at 0 K (kcal/mol): -1741.4378764401
Atomization energy at 298.15 K (kcal/mol): -1751.0249589421
Atomization enthalpy at 298.15 K (kcal/mol): -1761.1008709551
Atomization free energy at 298.15 K (kcal/mol): -1621.214054639