Molecule SMILES: OCC1CC(CO1)C#N
Rotational constants A, B, C (GHz): 5.2109, 0.82592, 0.74799
Dipole moment mu (Debye): 2.0184
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1462.29
Zero-point vibrational energy (Hartree): 0.14876
Internal energy at 0 K (Hartree): -439.100761
Internal energy at 298.15 K (Hartree): -439.091993
Enthalpy at 298.15 K (Hartree): -439.091049
Free energy at 298.15 K (Hartree): -439.135497
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1759.9449993771
Atomization energy at 298.15 K (kcal/mol): -1770.440714911
Atomization enthalpy at 298.15 K (kcal/mol): -1780.516626924
Atomization free energy at 298.15 K (kcal/mol): -1638.6086041191