Molecule SMILES: OCCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 5.87544, 0.67261, 0.638
Dipole moment mu (Debye): 3.4194
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1699.2229
Zero-point vibrational energy (Hartree): 0.14669
Internal energy at 0 K (Hartree): -439.070624
Internal energy at 298.15 K (Hartree): -439.061189
Enthalpy at 298.15 K (Hartree): -439.060245
Free energy at 298.15 K (Hartree): -439.106244
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1741.0337606441
Atomization energy at 298.15 K (kcal/mol): -1751.110927675
Atomization enthalpy at 298.15 K (kcal/mol): -1761.186839688
Atomization free energy at 298.15 K (kcal/mol): -1620.252083342