Molecule SMILES: CC12COC1CC21CC1
Rotational constants A, B, C (GHz): 2.53142, 1.57859, 1.34427
Dipole moment mu (Debye): 1.8058
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1074.5356
Zero-point vibrational energy (Hartree): 0.182212
Internal energy at 0 K (Hartree): -387.045798
Internal energy at 298.15 K (Hartree): -387.037392
Enthalpy at 298.15 K (Hartree): -387.036448
Free energy at 298.15 K (Hartree): -387.07854
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -2010.392626403
Atomization energy at 298.15 K (kcal/mol): -2023.782413445
Atomization enthalpy at 298.15 K (kcal/mol): -2035.637313473
Atomization free energy at 298.15 K (kcal/mol): -1868.312666132