Molecule SMILES: OC(C#N)C1OCCO1
Rotational constants A, B, C (GHz): 2.52137, 1.45245, 1.2255
Dipole moment mu (Debye): 3.6409
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1057.8076
Zero-point vibrational energy (Hartree): 0.124554
Internal energy at 0 K (Hartree): -475.023886
Internal energy at 298.15 K (Hartree): -475.015443
Enthalpy at 298.15 K (Hartree): -475.014499
Free energy at 298.15 K (Hartree): -475.057698
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1575.3720121531
Atomization energy at 298.15 K (kcal/mol): -1584.293935115
Atomization enthalpy at 298.15 K (kcal/mol): -1593.183855118
Atomization free energy at 298.15 K (kcal/mol): -1466.570736679