Molecule SMILES: CC1CC11OC2CC12C
Rotational constants A, B, C (GHz): 2.8079, 1.38403, 1.17203
Dipole moment mu (Debye): 1.655
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1171.7079
Zero-point vibrational energy (Hartree): 0.180667
Internal energy at 0 K (Hartree): -387.039161
Internal energy at 298.15 K (Hartree): -387.030113
Enthalpy at 298.15 K (Hartree): -387.029168
Free energy at 298.15 K (Hartree): -387.07243
Heat capacity at 298.15 K (cal/mol K): 35.025
Atomization energy at 0 K (kcal/mol): -2006.22784917
Atomization energy at 298.15 K (kcal/mol): -2019.214775434
Atomization enthalpy at 298.15 K (kcal/mol): -2031.069047953
Atomization free energy at 298.15 K (kcal/mol): -1864.478586142