Molecule SMILES: OCC(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 2.30552, 1.247, 1.00165
Dipole moment mu (Debye): 2.4893
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1240.2368
Zero-point vibrational energy (Hartree): 0.145974
Internal energy at 0 K (Hartree): -439.076185
Internal energy at 298.15 K (Hartree): -439.066604
Enthalpy at 298.15 K (Hartree): -439.06566
Free energy at 298.15 K (Hartree): -439.110752
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1744.5233381931
Atomization energy at 298.15 K (kcal/mol): -1754.50888891
Atomization enthalpy at 298.15 K (kcal/mol): -1764.584800923
Atomization free energy at 298.15 K (kcal/mol): -1623.080893914