Molecule SMILES: CC1(COC1)CC2CC2
Rotational constants A, B, C (GHz): 3.1855, 0.95739, 0.89689
Dipole moment mu (Debye): 1.9944
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1432.4213
Zero-point vibrational energy (Hartree): 0.205219
Internal energy at 0 K (Hartree): -388.257386
Internal energy at 298.15 K (Hartree): -388.24779
Enthalpy at 298.15 K (Hartree): -388.246846
Free energy at 298.15 K (Hartree): -388.292855
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -2142.8233807811
Atomization energy at 298.15 K (kcal/mol): -2157.2435376011
Atomization enthalpy at 298.15 K (kcal/mol): -2170.284429639
Atomization free energy at 298.15 K (kcal/mol): -1989.083675781