Molecule SMILES: OCCC(O)C#N
Rotational constants A, B, C (GHz): 5.80938, 1.29599, 1.11153
Dipole moment mu (Debye): 3.9866
Isotropic polarizability alpha (Bohr^3): 54.36
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 993.5637
Zero-point vibrational energy (Hartree): 0.111993
Internal energy at 0 K (Hartree): -361.711483
Internal energy at 298.15 K (Hartree): -361.703327
Enthalpy at 298.15 K (Hartree): -361.702383
Free energy at 298.15 K (Hartree): -361.744271
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1323.708272685
Atomization energy at 298.15 K (kcal/mol): -1331.0325577331
Atomization enthalpy at 298.15 K (kcal/mol): -1338.737740744
Atomization free energy at 298.15 K (kcal/mol): -1232.7746884771