Molecule SMILES: CC1CC2OC2C11CC1
Rotational constants A, B, C (GHz): 2.35232, 1.70377, 1.36454
Dipole moment mu (Debye): 1.8337
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1061.1614
Zero-point vibrational energy (Hartree): 0.183483
Internal energy at 0 K (Hartree): -387.076134
Internal energy at 298.15 K (Hartree): -387.06806
Enthalpy at 298.15 K (Hartree): -387.067116
Free energy at 298.15 K (Hartree): -387.10827
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -2029.4287394271
Atomization energy at 298.15 K (kcal/mol): -2043.0268594571
Atomization enthalpy at 298.15 K (kcal/mol): -2054.881759485
Atomization free energy at 298.15 K (kcal/mol): -1886.968508702