Molecule SMILES: C(CO)COC(=O)N
Rotational constants A, B, C (GHz): 7.69741, 0.70957, 0.65781
Dipole moment mu (Debye): 1.2513
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1622.0677
Zero-point vibrational energy (Hartree): 0.140879
Internal energy at 0 K (Hartree): -438.174716
Internal energy at 298.15 K (Hartree): -438.165127
Enthalpy at 298.15 K (Hartree): -438.164183
Free energy at 298.15 K (Hartree): -438.210452
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -1573.524625657
Atomization energy at 298.15 K (kcal/mol): -1582.61534854
Atomization enthalpy at 298.15 K (kcal/mol): -1592.098892057
Atomization free energy at 298.15 K (kcal/mol): -1461.686834132