Molecule SMILES: OC1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.62782, 2.12167, 1.38224
Dipole moment mu (Debye): 2.5346
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 883.6891
Zero-point vibrational energy (Hartree): 0.118638
Internal energy at 0 K (Hartree): -399.796252
Internal energy at 298.15 K (Hartree): -399.78847
Enthalpy at 298.15 K (Hartree): -399.787525
Free energy at 298.15 K (Hartree): -399.828357
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1473.053532158
Atomization energy at 298.15 K (kcal/mol): -1481.5016858251
Atomization enthalpy at 298.15 K (kcal/mol): -1489.798609823
Atomization free energy at 298.15 K (kcal/mol): -1372.564240898