Molecule SMILES: C(CO)COCC(=O)N
Rotational constants A, B, C (GHz): 6.57167, 0.47697, 0.45245
Dipole moment mu (Debye): 5.2357
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 2338.7426
Zero-point vibrational energy (Hartree): 0.167883
Internal energy at 0 K (Hartree): -477.430964
Internal energy at 298.15 K (Hartree): -477.419674
Enthalpy at 298.15 K (Hartree): -477.41873
Free energy at 298.15 K (Hartree): -477.469869
Heat capacity at 298.15 K (cal/mol K): 37.832
Atomization energy at 0 K (kcal/mol): -1830.1318810271
Atomization energy at 298.15 K (kcal/mol): -1840.821496842
Atomization enthalpy at 298.15 K (kcal/mol): -1852.083400865
Atomization free energy at 298.15 K (kcal/mol): -1697.784585346