Molecule SMILES: CC12CC1C1OC2C1O
Rotational constants A, B, C (GHz): 2.37143, 2.01892, 1.47603
Dipole moment mu (Debye): 1.9367
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 958.3189
Zero-point vibrational energy (Hartree): 0.159736
Internal energy at 0 K (Hartree): -422.978715
Internal energy at 298.15 K (Hartree): -422.970927
Enthalpy at 298.15 K (Hartree): -422.969983
Free energy at 298.15 K (Hartree): -423.010435
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1831.9642073071
Atomization energy at 298.15 K (kcal/mol): -1843.9640619141
Atomization enthalpy at 298.15 K (kcal/mol): -1854.6329699321
Atomization free energy at 298.15 K (kcal/mol): -1702.357870938