Molecule SMILES: CC(C)C12OC1C1CC21
Rotational constants A, B, C (GHz): 3.00316, 1.25542, 1.21633
Dipole moment mu (Debye): 1.8222
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1174.8979
Zero-point vibrational energy (Hartree): 0.180875
Internal energy at 0 K (Hartree): -387.022198
Internal energy at 298.15 K (Hartree): -387.01338
Enthalpy at 298.15 K (Hartree): -387.012436
Free energy at 298.15 K (Hartree): -387.055569
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1995.5834140031
Atomization energy at 298.15 K (kcal/mol): -2008.714667337
Atomization enthalpy at 298.15 K (kcal/mol): -2020.569567365
Atomization free energy at 298.15 K (kcal/mol): -1853.898156893