Molecule SMILES: CC(O)CN=COC=O
Rotational constants A, B, C (GHz): 5.72879, 0.61527, 0.57377
Dipole moment mu (Debye): 5.0129
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1877.619
Zero-point vibrational energy (Hartree): 0.144213
Internal energy at 0 K (Hartree): -476.238136
Internal energy at 298.15 K (Hartree): -476.227849
Enthalpy at 298.15 K (Hartree): -476.226905
Free energy at 298.15 K (Hartree): -476.274443
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -1709.473195489
Atomization energy at 298.15 K (kcal/mol): -1719.015097343
Atomization enthalpy at 298.15 K (kcal/mol): -1729.091009356
Atomization free energy at 298.15 K (kcal/mol): -1588.8665931981