Molecule SMILES: OC12COC11CC(C1)C2
Rotational constants A, B, C (GHz): 2.59386, 1.99021, 1.63755
Dipole moment mu (Debye): 2.7667
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 908.3498
Zero-point vibrational energy (Hartree): 0.160632
Internal energy at 0 K (Hartree): -422.956471
Internal energy at 298.15 K (Hartree): -422.949375
Enthalpy at 298.15 K (Hartree): -422.948431
Free energy at 298.15 K (Hartree): -422.987324
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1818.0058971111
Atomization energy at 298.15 K (kcal/mol): -1830.439987946
Atomization enthalpy at 298.15 K (kcal/mol): -1841.108895964
Atomization free energy at 298.15 K (kcal/mol): -1687.855510439