Molecule SMILES: OCC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.56785, 1.311, 1.18482
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1122.3288
Zero-point vibrational energy (Hartree): 0.184008
Internal energy at 0 K (Hartree): -387.045602
Internal energy at 298.15 K (Hartree): -387.037697
Enthalpy at 298.15 K (Hartree): -387.036753
Free energy at 298.15 K (Hartree): -387.077875
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -2010.269634639
Atomization energy at 298.15 K (kcal/mol): -2023.97380369
Atomization enthalpy at 298.15 K (kcal/mol): -2035.828703718
Atomization free energy at 298.15 K (kcal/mol): -1867.895372647