Molecule SMILES: CC1CC2OC3CC3C12
Rotational constants A, B, C (GHz): 2.76703, 1.64996, 1.31273
Dipole moment mu (Debye): 1.4287
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1051.9002
Zero-point vibrational energy (Hartree): 0.184382
Internal energy at 0 K (Hartree): -387.067296
Internal energy at 298.15 K (Hartree): -387.059627
Enthalpy at 298.15 K (Hartree): -387.058683
Free energy at 298.15 K (Hartree): -387.099074
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -2023.882814885
Atomization energy at 298.15 K (kcal/mol): -2037.73507606
Atomization enthalpy at 298.15 K (kcal/mol): -2049.589976088
Atomization free energy at 298.15 K (kcal/mol): -1881.197935938