Molecule SMILES: OC12CC(C1)C1OC1C2
Rotational constants A, B, C (GHz): 3.07397, 1.63713, 1.39142
Dipole moment mu (Debye): 2.4369
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 973.0572
Zero-point vibrational energy (Hartree): 0.161044
Internal energy at 0 K (Hartree): -423.006951
Internal energy at 298.15 K (Hartree): -422.999833
Enthalpy at 298.15 K (Hartree): -422.998888
Free energy at 298.15 K (Hartree): -423.037878
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1849.6825514311
Atomization energy at 298.15 K (kcal/mol): -1862.1028370681
Atomization enthalpy at 298.15 K (kcal/mol): -1872.7711175771
Atomization free energy at 298.15 K (kcal/mol): -1719.5786004251