Molecule SMILES: CC1CC(C1)OC1CC1
Rotational constants A, B, C (GHz): 4.7922, 0.75025, 0.73469
Dipole moment mu (Debye): 0.9668
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1678.8876
Zero-point vibrational energy (Hartree): 0.204794
Internal energy at 0 K (Hartree): -388.260419
Internal energy at 298.15 K (Hartree): -388.250881
Enthalpy at 298.15 K (Hartree): -388.249936
Free energy at 298.15 K (Hartree): -388.295649
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -2144.7266155781
Atomization energy at 298.15 K (kcal/mol): -2159.1831679201
Atomization enthalpy at 298.15 K (kcal/mol): -2172.223432449
Atomization free energy at 298.15 K (kcal/mol): -1990.8369359271