Molecule SMILES: CC1CCC2(C)OC12
Rotational constants A, B, C (GHz): 3.9806, 1.67986, 1.38896
Dipole moment mu (Debye): 1.7784
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 978.2178
Zero-point vibrational energy (Hartree): 0.177266
Internal energy at 0 K (Hartree): -349.018917
Internal energy at 298.15 K (Hartree): -349.010913
Enthalpy at 298.15 K (Hartree): -349.009969
Free energy at 298.15 K (Hartree): -349.05072
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1897.372607922
Atomization energy at 298.15 K (kcal/mol): -1910.1254733291
Atomization enthalpy at 298.15 K (kcal/mol): -1921.388004861
Atomization free energy at 298.15 K (kcal/mol): -1763.8305351051