Molecule SMILES: CC1OC2CC1C1CC21
Rotational constants A, B, C (GHz): 2.87475, 1.69754, 1.50999
Dipole moment mu (Debye): 1.384
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 991.2438
Zero-point vibrational energy (Hartree): 0.185918
Internal energy at 0 K (Hartree): -387.086959
Internal energy at 298.15 K (Hartree): -387.07987
Enthalpy at 298.15 K (Hartree): -387.078926
Free energy at 298.15 K (Hartree): -387.117943
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -2036.221524352
Atomization energy at 298.15 K (kcal/mol): -2050.4377407471
Atomization enthalpy at 298.15 K (kcal/mol): -2062.292640775
Atomization free energy at 298.15 K (kcal/mol): -1893.038403259