Molecule SMILES: OC1CC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.29159, 1.38353, 1.22557
Dipole moment mu (Debye): 2.9899
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1075.3509
Zero-point vibrational energy (Hartree): 0.159321
Internal energy at 0 K (Hartree): -422.939218
Internal energy at 298.15 K (Hartree): -422.931553
Enthalpy at 298.15 K (Hartree): -422.930609
Free energy at 298.15 K (Hartree): -422.971385
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1807.1794843341
Atomization energy at 298.15 K (kcal/mol): -1819.256522548
Atomization enthalpy at 298.15 K (kcal/mol): -1829.925430566
Atomization free energy at 298.15 K (kcal/mol): -1677.853644488