Molecule SMILES: CC1OC2CC1CCC2
Rotational constants A, B, C (GHz): 2.30228, 1.71192, 1.54356
Dipole moment mu (Debye): 1.398
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1046.8662
Zero-point vibrational energy (Hartree): 0.209532
Internal energy at 0 K (Hartree): -388.324025
Internal energy at 298.15 K (Hartree): -388.316188
Enthalpy at 298.15 K (Hartree): -388.315244
Free energy at 298.15 K (Hartree): -388.355743
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -2184.6399530321
Atomization energy at 298.15 K (kcal/mol): -2200.163898183
Atomization enthalpy at 298.15 K (kcal/mol): -2213.204790221
Atomization free energy at 298.15 K (kcal/mol): -2028.546461773