Molecule SMILES: CCCOC(CN)C#N
Rotational constants A, B, C (GHz): 2.10498, 0.89453, 0.65619
Dipole moment mu (Debye): 3.3347
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1748.2941
Zero-point vibrational energy (Hartree): 0.181212
Internal energy at 0 K (Hartree): -420.408614
Internal energy at 298.15 K (Hartree): -420.39767
Enthalpy at 298.15 K (Hartree): -420.396726
Free energy at 298.15 K (Hartree): -420.445797
Heat capacity at 298.15 K (cal/mol K): 37.896
Atomization energy at 0 K (kcal/mol): -1940.5119691451
Atomization energy at 298.15 K (kcal/mol): -1952.307883327
Atomization enthalpy at 298.15 K (kcal/mol): -1964.162783355
Atomization free energy at 298.15 K (kcal/mol): -1800.6025625051