Molecule SMILES: COCC(O)COC=N
Rotational constants A, B, C (GHz): 2.79156, 0.74635, 0.63275
Dipole moment mu (Debye): 1.8435
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1782.9348
Zero-point vibrational energy (Hartree): 0.168552
Internal energy at 0 K (Hartree): -477.39903
Internal energy at 298.15 K (Hartree): -477.388389
Enthalpy at 298.15 K (Hartree): -477.387445
Free energy at 298.15 K (Hartree): -477.436439
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1810.0930086211
Atomization energy at 298.15 K (kcal/mol): -1821.189877777
Atomization enthalpy at 298.15 K (kcal/mol): -1832.4517818
Atomization free energy at 298.15 K (kcal/mol): -1676.806959476