Molecule SMILES: CC(C(O)C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.89018, 1.10368, 0.84025
Dipole moment mu (Debye): 1.5773
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1323.052
Zero-point vibrational energy (Hartree): 0.145658
Internal energy at 0 K (Hartree): -476.267235
Internal energy at 298.15 K (Hartree): -476.257487
Enthalpy at 298.15 K (Hartree): -476.256543
Free energy at 298.15 K (Hartree): -476.302555
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -1727.7330798801
Atomization energy at 298.15 K (kcal/mol): -1737.613209085
Atomization enthalpy at 298.15 K (kcal/mol): -1747.689121098
Atomization free energy at 298.15 K (kcal/mol): -1606.507126206