Molecule SMILES: CC1OC23CC(C2)C13C
Rotational constants A, B, C (GHz): 2.5745, 1.70816, 1.41687
Dipole moment mu (Debye): 1.6264
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1040.6147
Zero-point vibrational energy (Hartree): 0.181655
Internal energy at 0 K (Hartree): -386.953054
Internal energy at 298.15 K (Hartree): -386.944854
Enthalpy at 298.15 K (Hartree): -386.94391
Free energy at 298.15 K (Hartree): -386.985011
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1952.1949317071
Atomization energy at 298.15 K (kcal/mol): -1965.713985603
Atomization enthalpy at 298.15 K (kcal/mol): -1977.568885631
Atomization free energy at 298.15 K (kcal/mol): -1809.622376871