Molecule SMILES: C1CC23C1CC21CC3O1
Rotational constants A, B, C (GHz): 3.26109, 1.78226, 1.48924
Dipole moment mu (Debye): 1.8658
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 940.2656
Zero-point vibrational energy (Hartree): 0.159949
Internal energy at 0 K (Hartree): -385.748895
Internal energy at 298.15 K (Hartree): -385.742114
Enthalpy at 298.15 K (Hartree): -385.74117
Free energy at 298.15 K (Hartree): -385.779615
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1824.4259416901
Atomization energy at 298.15 K (kcal/mol): -1837.0583253691
Atomization enthalpy at 298.15 K (kcal/mol): -1847.727233387
Atomization free energy at 298.15 K (kcal/mol): -1694.4481199931