Molecule SMILES: CCOC(=N)C1CCO1
Rotational constants A, B, C (GHz): 4.0924, 0.85219, 0.75622
Dipole moment mu (Debye): 2.4399
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1559.0406
Zero-point vibrational energy (Hartree): 0.170427
Internal energy at 0 K (Hartree): -440.276775
Internal energy at 298.15 K (Hartree): -440.267167
Enthalpy at 298.15 K (Hartree): -440.266223
Free energy at 298.15 K (Hartree): -440.312585
Heat capacity at 298.15 K (cal/mol K): 33.734
Atomization energy at 0 K (kcal/mol): -1870.052748589
Atomization energy at 298.15 K (kcal/mol): -1881.798462051
Atomization enthalpy at 298.15 K (kcal/mol): -1893.060366074
Atomization free energy at 298.15 K (kcal/mol): -1736.0193362251