Molecule SMILES: CC12COC1C1CC2C1
Rotational constants A, B, C (GHz): 2.49215, 1.99578, 1.52327
Dipole moment mu (Debye): 1.8267
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 969.279
Zero-point vibrational energy (Hartree): 0.185166
Internal energy at 0 K (Hartree): -387.062473
Internal energy at 298.15 K (Hartree): -387.055272
Enthalpy at 298.15 K (Hartree): -387.054328
Free energy at 298.15 K (Hartree): -387.093525
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -2020.8563389781
Atomization energy at 298.15 K (kcal/mol): -2035.002274365
Atomization enthalpy at 298.15 K (kcal/mol): -2046.857174393
Atomization free energy at 298.15 K (kcal/mol): -1877.715888497