Molecule SMILES: CC(COC(N)=O)C=O
Rotational constants A, B, C (GHz): 3.93372, 0.71754, 0.66273
Dipole moment mu (Debye): 3.4213
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1666.3421
Zero-point vibrational energy (Hartree): 0.144883
Internal energy at 0 K (Hartree): -476.277066
Internal energy at 298.15 K (Hartree): -476.266613
Enthalpy at 298.15 K (Hartree): -476.265669
Free energy at 298.15 K (Hartree): -476.315347
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -1733.902120859
Atomization energy at 298.15 K (kcal/mol): -1743.3398562191
Atomization enthalpy at 298.15 K (kcal/mol): -1753.4157682321
Atomization free energy at 298.15 K (kcal/mol): -1614.5342213341