Molecule SMILES: CN(CC(O)C=O)C=O
Rotational constants A, B, C (GHz): 3.74236, 0.82135, 0.74719
Dipole moment mu (Debye): 4.4916
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1502.5303
Zero-point vibrational energy (Hartree): 0.144885
Internal energy at 0 K (Hartree): -476.246773
Internal energy at 298.15 K (Hartree): -476.236746
Enthalpy at 298.15 K (Hartree): -476.235801
Free energy at 298.15 K (Hartree): -476.282935
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -1714.8929907221
Atomization energy at 298.15 K (kcal/mol): -1724.598044916
Atomization enthalpy at 298.15 K (kcal/mol): -1734.67332942
Atomization free energy at 298.15 K (kcal/mol): -1594.195399626