Molecule SMILES: CCOC(CN)C#N
Rotational constants A, B, C (GHz): 2.1406, 1.59104, 0.96479
Dipole moment mu (Debye): 3.2958
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1217.3125
Zero-point vibrational energy (Hartree): 0.152823
Internal energy at 0 K (Hartree): -381.120203
Internal energy at 298.15 K (Hartree): -381.110651
Enthalpy at 298.15 K (Hartree): -381.109707
Free energy at 298.15 K (Hartree): -381.155028
Heat capacity at 298.15 K (cal/mol K): 33.008
Atomization energy at 0 K (kcal/mol): -1663.7221418081
Atomization energy at 298.15 K (kcal/mol): -1673.725262777
Atomization enthalpy at 298.15 K (kcal/mol): -1683.801802299
Atomization free energy at 298.15 K (kcal/mol): -1544.831149123