Molecule SMILES: OCCC(O)CCC#N
Rotational constants A, B, C (GHz): 5.31129, 0.53505, 0.50314
Dipole moment mu (Debye): 4.5982
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 2099.5915
Zero-point vibrational energy (Hartree): 0.168895
Internal energy at 0 K (Hartree): -440.296296
Internal energy at 298.15 K (Hartree): -440.285537
Enthalpy at 298.15 K (Hartree): -440.284593
Free energy at 298.15 K (Hartree): -440.333263
Heat capacity at 298.15 K (cal/mol K): 37.409
Atomization energy at 0 K (kcal/mol): -1882.3023517781
Atomization energy at 298.15 K (kcal/mol): -1893.325802381
Atomization enthalpy at 298.15 K (kcal/mol): -1904.587706404
Atomization free energy at 298.15 K (kcal/mol): -1748.994967327