Molecule SMILES: COCC1COC(C)=N1
Rotational constants A, B, C (GHz): 4.74091, 0.83938, 0.77327
Dipole moment mu (Debye): 0.7335
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1529.5962
Zero-point vibrational energy (Hartree): 0.170341
Internal energy at 0 K (Hartree): -440.298138
Internal energy at 298.15 K (Hartree): -440.28844
Enthalpy at 298.15 K (Hartree): -440.287496
Free energy at 298.15 K (Hartree): -440.333885
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -1883.4582233561
Atomization energy at 298.15 K (kcal/mol): -1895.147461008
Atomization enthalpy at 298.15 K (kcal/mol): -1906.409365031
Atomization free energy at 298.15 K (kcal/mol): -1749.3852779251