Molecule SMILES: COC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 3.08687, 1.71364, 1.35467
Dipole moment mu (Debye): 1.0842
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1009.1957
Zero-point vibrational energy (Hartree): 0.175928
Internal energy at 0 K (Hartree): -348.959617
Internal energy at 298.15 K (Hartree): -348.951081
Enthalpy at 298.15 K (Hartree): -348.950137
Free energy at 298.15 K (Hartree): -348.992788
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1860.161324222
Atomization energy at 298.15 K (kcal/mol): -1872.580354841
Atomization enthalpy at 298.15 K (kcal/mol): -1883.842886373
Atomization free energy at 298.15 K (kcal/mol): -1727.477683717