Molecule SMILES: CC1CC2CCOC12
Rotational constants A, B, C (GHz): 3.31967, 2.02197, 1.62734
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 886.6407
Zero-point vibrational energy (Hartree): 0.17903
Internal energy at 0 K (Hartree): -349.00731
Internal energy at 298.15 K (Hartree): -348.999899
Enthalpy at 298.15 K (Hartree): -348.998955
Free energy at 298.15 K (Hartree): -349.038938
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1890.0891109591
Atomization energy at 298.15 K (kcal/mol): -1903.2140892031
Atomization enthalpy at 298.15 K (kcal/mol): -1914.476620735
Atomization free energy at 298.15 K (kcal/mol): -1756.437224067