Molecule SMILES: OC12COC11CC2CC1
Rotational constants A, B, C (GHz): 2.62423, 1.99036, 1.56741
Dipole moment mu (Debye): 3.0634
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 920.7309
Zero-point vibrational energy (Hartree): 0.159804
Internal energy at 0 K (Hartree): -422.905909
Internal energy at 298.15 K (Hartree): -422.898553
Enthalpy at 298.15 K (Hartree): -422.897609
Free energy at 298.15 K (Hartree): -422.937123
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1786.2777870531
Atomization energy at 298.15 K (kcal/mol): -1798.548725548
Atomization enthalpy at 298.15 K (kcal/mol): -1809.217633566
Atomization free energy at 298.15 K (kcal/mol): -1656.35393113