Molecule SMILES: C1CC23C4CC2OC13C4
Rotational constants A, B, C (GHz): 2.9765, 1.89072, 1.78882
Dipole moment mu (Debye): 1.7105
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 885.9979
Zero-point vibrational energy (Hartree): 0.161104
Internal energy at 0 K (Hartree): -385.797769
Internal energy at 298.15 K (Hartree): -385.791186
Enthalpy at 298.15 K (Hartree): -385.790242
Free energy at 298.15 K (Hartree): -385.828196
Heat capacity at 298.15 K (cal/mol K): 28.197
Atomization energy at 0 K (kcal/mol): -1855.0948165561
Atomization energy at 298.15 K (kcal/mol): -1867.8514470171
Atomization enthalpy at 298.15 K (kcal/mol): -1878.520355035
Atomization free energy at 298.15 K (kcal/mol): -1724.9331347221