Molecule SMILES: OCC1OCCC11CN1
Rotational constants A, B, C (GHz): 2.30226, 1.62185, 1.08494
Dipole moment mu (Debye): 0.9231
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1142.6976
Zero-point vibrational energy (Hartree): 0.172196
Internal energy at 0 K (Hartree): -440.252733
Internal energy at 298.15 K (Hartree): -440.244027
Enthalpy at 298.15 K (Hartree): -440.243083
Free energy at 298.15 K (Hartree): -440.286352
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1854.9661772111
Atomization energy at 298.15 K (kcal/mol): -1867.2779037911
Atomization enthalpy at 298.15 K (kcal/mol): -1878.539807814
Atomization free energy at 298.15 K (kcal/mol): -1719.557892628