Molecule SMILES: OCC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.14648, 1.42307, 1.23064
Dipole moment mu (Debye): 1.4553
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1093.6878
Zero-point vibrational energy (Hartree): 0.184653
Internal energy at 0 K (Hartree): -387.068824
Internal energy at 298.15 K (Hartree): -387.06093
Enthalpy at 298.15 K (Hartree): -387.059986
Free energy at 298.15 K (Hartree): -387.10097
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -2024.8416486371
Atomization energy at 298.15 K (kcal/mol): -2038.552720287
Atomization enthalpy at 298.15 K (kcal/mol): -2050.407620315
Atomization free energy at 298.15 K (kcal/mol): -1882.387693002