Molecule SMILES: OCCCC(O)CC#N
Rotational constants A, B, C (GHz): 6.20153, 0.52533, 0.50304
Dipole moment mu (Debye): 5.9983
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 2109.7455
Zero-point vibrational energy (Hartree): 0.168581
Internal energy at 0 K (Hartree): -440.293194
Internal energy at 298.15 K (Hartree): -440.282323
Enthalpy at 298.15 K (Hartree): -440.281379
Free energy at 298.15 K (Hartree): -440.330359
Heat capacity at 298.15 K (cal/mol K): 37.551
Atomization energy at 0 K (kcal/mol): -1880.3558188601
Atomization energy at 298.15 K (kcal/mol): -1891.308988455
Atomization enthalpy at 298.15 K (kcal/mol): -1902.570892478
Atomization free energy at 298.15 K (kcal/mol): -1747.172681191