Molecule SMILES: CC(O)COCC(N)=O
Rotational constants A, B, C (GHz): 4.38159, 0.62863, 0.58416
Dipole moment mu (Debye): 2.9347
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1878.4181
Zero-point vibrational energy (Hartree): 0.167948
Internal energy at 0 K (Hartree): -477.445842
Internal energy at 298.15 K (Hartree): -477.434805
Enthalpy at 298.15 K (Hartree): -477.433861
Free energy at 298.15 K (Hartree): -477.483448
Heat capacity at 298.15 K (cal/mol K): 38.378
Atomization energy at 0 K (kcal/mol): -1839.4679599291
Atomization energy at 298.15 K (kcal/mol): -1850.316335521
Atomization enthalpy at 298.15 K (kcal/mol): -1861.578239544
Atomization free energy at 298.15 K (kcal/mol): -1706.305530057