Molecule SMILES: COCCN=COC=O
Rotational constants A, B, C (GHz): 10.85533, 0.43862, 0.4361
Dipole moment mu (Debye): 3.356
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 2411.5287
Zero-point vibrational energy (Hartree): 0.144275
Internal energy at 0 K (Hartree): -476.220959
Internal energy at 298.15 K (Hartree): -476.210577
Enthalpy at 298.15 K (Hartree): -476.209633
Free energy at 298.15 K (Hartree): -476.258364
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1698.694473396
Atomization energy at 298.15 K (kcal/mol): -1708.176761895
Atomization enthalpy at 298.15 K (kcal/mol): -1718.252673908
Atomization free energy at 298.15 K (kcal/mol): -1578.776875987