Molecule SMILES: OCC(COC=N)C#N
Rotational constants A, B, C (GHz): 3.32573, 0.86027, 0.71643
Dipole moment mu (Debye): 3.7453
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1523.5074
Zero-point vibrational energy (Hartree): 0.134449
Internal energy at 0 K (Hartree): -455.141864
Internal energy at 298.15 K (Hartree): -455.131901
Enthalpy at 298.15 K (Hartree): -455.130957
Free energy at 298.15 K (Hartree): -455.178258
Heat capacity at 298.15 K (cal/mol K): 33.806
Atomization energy at 0 K (kcal/mol): -1637.1333304601
Atomization energy at 298.15 K (kcal/mol): -1645.9899924861
Atomization enthalpy at 298.15 K (kcal/mol): -1655.4729084941
Atomization free energy at 298.15 K (kcal/mol): -1523.2147190911