Molecule SMILES: OCC1CC11CN2CC12
Rotational constants A, B, C (GHz): 2.70573, 1.32296, 1.0993
Dipole moment mu (Debye): 2.6767
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1175.3373
Zero-point vibrational energy (Hartree): 0.171192
Internal energy at 0 K (Hartree): -403.074561
Internal energy at 298.15 K (Hartree): -403.066034
Enthalpy at 298.15 K (Hartree): -403.06509
Free energy at 298.15 K (Hartree): -403.107903
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1879.8374964261
Atomization energy at 298.15 K (kcal/mol): -1892.2621746261
Atomization enthalpy at 298.15 K (kcal/mol): -1903.524078649
Atomization free energy at 298.15 K (kcal/mol): -1744.5114155221