Molecule SMILES: OCC1(O)CCC11CN1
Rotational constants A, B, C (GHz): 2.64265, 1.30963, 1.18429
Dipole moment mu (Debye): 3.5544
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1148.1941
Zero-point vibrational energy (Hartree): 0.170354
Internal energy at 0 K (Hartree): -440.23997
Internal energy at 298.15 K (Hartree): -440.230839
Enthalpy at 298.15 K (Hartree): -440.229895
Free energy at 298.15 K (Hartree): -440.273559
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -1846.9572798441
Atomization energy at 298.15 K (kcal/mol): -1859.0023150991
Atomization enthalpy at 298.15 K (kcal/mol): -1870.264219122
Atomization free energy at 298.15 K (kcal/mol): -1711.530169991