Molecule SMILES: CC1OC11CC2CC1O2
Rotational constants A, B, C (GHz): 3.67603, 1.28272, 1.2161
Dipole moment mu (Debye): 0.6699
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1102.8802
Zero-point vibrational energy (Hartree): 0.159666
Internal energy at 0 K (Hartree): -422.987654
Internal energy at 298.15 K (Hartree): -422.980013
Enthalpy at 298.15 K (Hartree): -422.979069
Free energy at 298.15 K (Hartree): -423.019639
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1837.5735102581
Atomization energy at 298.15 K (kcal/mol): -1849.665608688
Atomization enthalpy at 298.15 K (kcal/mol): -1860.334516706
Atomization free energy at 298.15 K (kcal/mol): -1708.1334637741