Molecule SMILES: OC12COCC1C1CC21
Rotational constants A, B, C (GHz): 2.20776, 2.06088, 1.52685
Dipole moment mu (Debye): 2.3572
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 950.5373
Zero-point vibrational energy (Hartree): 0.160785
Internal energy at 0 K (Hartree): -422.99101
Internal energy at 298.15 K (Hartree): -422.983632
Enthalpy at 298.15 K (Hartree): -422.982688
Free energy at 298.15 K (Hartree): -423.022333
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1839.6794304621
Atomization energy at 298.15 K (kcal/mol): -1851.936563759
Atomization enthalpy at 298.15 K (kcal/mol): -1862.605471777
Atomization free energy at 298.15 K (kcal/mol): -1709.82397302