Molecule SMILES: OCC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 4.22015, 1.25994, 1.20471
Dipole moment mu (Debye): 1.4885
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1089.8097
Zero-point vibrational energy (Hartree): 0.160569
Internal energy at 0 K (Hartree): -385.80943
Internal energy at 298.15 K (Hartree): -385.802095
Enthalpy at 298.15 K (Hartree): -385.801151
Free energy at 298.15 K (Hartree): -385.841335
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1862.4121990051
Atomization energy at 298.15 K (kcal/mol): -1874.696942698
Atomization enthalpy at 298.15 K (kcal/mol): -1885.365850716
Atomization free energy at 298.15 K (kcal/mol): -1733.177975473