Molecule SMILES: CCC1(O)COC(=N)C1
Rotational constants A, B, C (GHz): 2.94851, 1.12055, 1.07143
Dipole moment mu (Debye): 3.712
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1245.5781
Zero-point vibrational energy (Hartree): 0.170589
Internal energy at 0 K (Hartree): -440.310407
Internal energy at 298.15 K (Hartree): -440.301226
Enthalpy at 298.15 K (Hartree): -440.300282
Free energy at 298.15 K (Hartree): -440.344259
Heat capacity at 298.15 K (cal/mol K): 34.849
Atomization energy at 0 K (kcal/mol): -1891.1571312771
Atomization energy at 298.15 K (kcal/mol): -1903.170791082
Atomization enthalpy at 298.15 K (kcal/mol): -1914.432695105
Atomization free energy at 298.15 K (kcal/mol): -1755.895056291