Molecule SMILES: CCC(OCCO)C#N
Rotational constants A, B, C (GHz): 1.89632, 1.04583, 0.76435
Dipole moment mu (Debye): 4.155
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1550.9543
Zero-point vibrational energy (Hartree): 0.168743
Internal energy at 0 K (Hartree): -440.287931
Internal energy at 298.15 K (Hartree): -440.277314
Enthalpy at 298.15 K (Hartree): -440.276369
Free energy at 298.15 K (Hartree): -440.324864
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -1877.0532389931
Atomization energy at 298.15 K (kcal/mol): -1888.165795874
Atomization enthalpy at 298.15 K (kcal/mol): -1899.427072388
Atomization free energy at 298.15 K (kcal/mol): -1743.724519236