Molecule SMILES: CC(C)OCC(O)C#N
Rotational constants A, B, C (GHz): 2.73235, 0.87256, 0.69496
Dipole moment mu (Debye): 3.8512
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1631.7606
Zero-point vibrational energy (Hartree): 0.167562
Internal energy at 0 K (Hartree): -440.288792
Internal energy at 298.15 K (Hartree): -440.277927
Enthalpy at 298.15 K (Hartree): -440.276983
Free energy at 298.15 K (Hartree): -440.326078
Heat capacity at 298.15 K (cal/mol K): 37.912
Atomization energy at 0 K (kcal/mol): -1877.5935242421
Atomization energy at 298.15 K (kcal/mol): -1888.550458891
Atomization enthalpy at 298.15 K (kcal/mol): -1899.812362914
Atomization free energy at 298.15 K (kcal/mol): -1744.486315162