Molecule SMILES: OCC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.86662, 1.38775, 1.27345
Dipole moment mu (Debye): 1.2776
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1038.9488
Zero-point vibrational energy (Hartree): 0.160742
Internal energy at 0 K (Hartree): -385.838594
Internal energy at 298.15 K (Hartree): -385.831284
Enthalpy at 298.15 K (Hartree): -385.83034
Free energy at 298.15 K (Hartree): -385.870282
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1880.7128714811
Atomization energy at 298.15 K (kcal/mol): -1893.013302899
Atomization enthalpy at 298.15 K (kcal/mol): -1903.682210917
Atomization free energy at 298.15 K (kcal/mol): -1751.342478496