Molecule SMILES: COC(=N)COCCO
Rotational constants A, B, C (GHz): 3.84854, 0.76129, 0.68365
Dipole moment mu (Debye): 2.3559
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1674.2593
Zero-point vibrational energy (Hartree): 0.169633
Internal energy at 0 K (Hartree): -477.409593
Internal energy at 298.15 K (Hartree): -477.399293
Enthalpy at 298.15 K (Hartree): -477.398349
Free energy at 298.15 K (Hartree): -477.445909
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1816.721386188
Atomization energy at 298.15 K (kcal/mol): -1828.032235913
Atomization enthalpy at 298.15 K (kcal/mol): -1839.294139936
Atomization free energy at 298.15 K (kcal/mol): -1682.749469706