Molecule SMILES: OC12COC11CCC1C2
Rotational constants A, B, C (GHz): 2.4986, 1.74298, 1.51675
Dipole moment mu (Debye): 2.3463
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 977.0835
Zero-point vibrational energy (Hartree): 0.159485
Internal energy at 0 K (Hartree): -422.974515
Internal energy at 298.15 K (Hartree): -422.9668
Enthalpy at 298.15 K (Hartree): -422.965855
Free energy at 298.15 K (Hartree): -423.00643
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1829.3286695071
Atomization energy at 298.15 K (kcal/mol): -1841.374332271
Atomization enthalpy at 298.15 K (kcal/mol): -1852.04261278
Atomization free energy at 298.15 K (kcal/mol): -1699.8446973931