Molecule SMILES: C(CO)C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.35386, 0.67259, 0.60915
Dipole moment mu (Debye): 3.2076
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1771.5737
Zero-point vibrational energy (Hartree): 0.145326
Internal energy at 0 K (Hartree): -476.272385
Internal energy at 298.15 K (Hartree): -476.26219
Enthalpy at 298.15 K (Hartree): -476.261245
Free energy at 298.15 K (Hartree): -476.309244
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1730.96475123
Atomization energy at 298.15 K (kcal/mol): -1740.564383912
Atomization enthalpy at 298.15 K (kcal/mol): -1750.639668416
Atomization free energy at 298.15 K (kcal/mol): -1610.704533907