Molecule SMILES: CCOC(=N)OCC#N
Rotational constants A, B, C (GHz): 2.27282, 1.22399, 0.92136
Dipole moment mu (Debye): 2.7791
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1296.5408
Zero-point vibrational energy (Hartree): 0.134571
Internal energy at 0 K (Hartree): -455.160437
Internal energy at 298.15 K (Hartree): -455.150812
Enthalpy at 298.15 K (Hartree): -455.149867
Free energy at 298.15 K (Hartree): -455.19633
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1648.788055117
Atomization energy at 298.15 K (kcal/mol): -1657.856815185
Atomization enthalpy at 298.15 K (kcal/mol): -1667.339103684
Atomization free energy at 298.15 K (kcal/mol): -1534.5550617391