Molecule SMILES: OCC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.29335, 1.40286, 1.35291
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1035.0178
Zero-point vibrational energy (Hartree): 0.160881
Internal energy at 0 K (Hartree): -385.840935
Internal energy at 298.15 K (Hartree): -385.83355
Enthalpy at 298.15 K (Hartree): -385.832605
Free energy at 298.15 K (Hartree): -385.87292
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1882.1818700501
Atomization energy at 298.15 K (kcal/mol): -1894.4352382931
Atomization enthalpy at 298.15 K (kcal/mol): -1905.103518802
Atomization free energy at 298.15 K (kcal/mol): -1752.9978472381