Molecule SMILES: OCC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.75173, 1.16331, 0.96329
Dipole moment mu (Debye): 3.3875
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1258.6827
Zero-point vibrational energy (Hartree): 0.147222
Internal energy at 0 K (Hartree): -439.072535
Internal energy at 298.15 K (Hartree): -439.063237
Enthalpy at 298.15 K (Hartree): -439.062293
Free energy at 298.15 K (Hartree): -439.107595
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1742.2329303431
Atomization energy at 298.15 K (kcal/mol): -1752.3960661071
Atomization enthalpy at 298.15 K (kcal/mol): -1762.47197812
Atomization free energy at 298.15 K (kcal/mol): -1621.099848001