Molecule SMILES: CC(=O)CN=COC=O
Rotational constants A, B, C (GHz): 4.99073, 0.67545, 0.65243
Dipole moment mu (Debye): 5.3766
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1697.5785
Zero-point vibrational energy (Hartree): 0.120172
Internal energy at 0 K (Hartree): -475.05838
Internal energy at 298.15 K (Hartree): -475.04849
Enthalpy at 298.15 K (Hartree): -475.047546
Free energy at 298.15 K (Hartree): -475.095055
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1597.0173075991
Atomization energy at 298.15 K (kcal/mol): -1605.031225038
Atomization enthalpy at 298.15 K (kcal/mol): -1613.921145041
Atomization free energy at 298.15 K (kcal/mol): -1490.0125903921