Molecule SMILES: CC1CC11OC(C)C1C
Rotational constants A, B, C (GHz): 2.41881, 1.26972, 1.12933
Dipole moment mu (Debye): 1.6084
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1271.8137
Zero-point vibrational energy (Hartree): 0.20367
Internal energy at 0 K (Hartree): -388.273122
Internal energy at 298.15 K (Hartree): -388.263062
Enthalpy at 298.15 K (Hartree): -388.262118
Free energy at 298.15 K (Hartree): -388.308144
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -2152.6978624051
Atomization energy at 298.15 K (kcal/mol): -2166.826855049
Atomization enthalpy at 298.15 K (kcal/mol): -2179.867747087
Atomization free energy at 298.15 K (kcal/mol): -1998.6776608821