Molecule SMILES: OCC1C(O)CC11CN1
Rotational constants A, B, C (GHz): 2.63332, 1.27872, 0.97495
Dipole moment mu (Debye): 1.808
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1238.367
Zero-point vibrational energy (Hartree): 0.170885
Internal energy at 0 K (Hartree): -440.234504
Internal energy at 298.15 K (Hartree): -440.22541
Enthalpy at 298.15 K (Hartree): -440.224466
Free energy at 298.15 K (Hartree): -440.268347
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1843.5273156501
Atomization energy at 298.15 K (kcal/mol): -1855.595568738
Atomization enthalpy at 298.15 K (kcal/mol): -1866.857472761
Atomization free energy at 298.15 K (kcal/mol): -1708.259593083