Molecule SMILES: COCC(=O)COC=N
Rotational constants A, B, C (GHz): 6.23925, 0.62917, 0.58654
Dipole moment mu (Debye): 5.3595
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1865.5479
Zero-point vibrational energy (Hartree): 0.143894
Internal energy at 0 K (Hartree): -476.20611
Internal energy at 298.15 K (Hartree): -476.195785
Enthalpy at 298.15 K (Hartree): -476.194841
Free energy at 298.15 K (Hartree): -476.243129
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1689.3765922551
Atomization energy at 298.15 K (kcal/mol): -1698.894648767
Atomization enthalpy at 298.15 K (kcal/mol): -1708.9705607801
Atomization free energy at 298.15 K (kcal/mol): -1569.216776372