Molecule SMILES: OCC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.05704, 0.99316, 0.92961
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1340.8936
Zero-point vibrational energy (Hartree): 0.182413
Internal energy at 0 K (Hartree): -387.041129
Internal energy at 298.15 K (Hartree): -387.032391
Enthalpy at 298.15 K (Hartree): -387.031447
Free energy at 298.15 K (Hartree): -387.07449
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -2007.4627868821
Atomization energy at 298.15 K (kcal/mol): -2020.6442409361
Atomization enthalpy at 298.15 K (kcal/mol): -2032.499140964
Atomization free energy at 298.15 K (kcal/mol): -1865.771254682