Molecule SMILES: CCOCCOC(C)=N
Rotational constants A, B, C (GHz): 3.57622, 0.63058, 0.5758
Dipole moment mu (Debye): 1.4312
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 2022.9136
Zero-point vibrational energy (Hartree): 0.191393
Internal energy at 0 K (Hartree): -441.491915
Internal energy at 298.15 K (Hartree): -441.480769
Enthalpy at 298.15 K (Hartree): -441.479825
Free energy at 298.15 K (Hartree): -441.530149
Heat capacity at 298.15 K (cal/mol K): 38.129
Atomization energy at 0 K (kcal/mol): -2004.7124149351
Atomization energy at 298.15 K (kcal/mol): -2017.270125043
Atomization enthalpy at 298.15 K (kcal/mol): -2029.718021076
Atomization free energy at 298.15 K (kcal/mol): -1858.829122615