Molecule SMILES: COC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 3.98648, 1.08903, 0.99551
Dipole moment mu (Debye): 1.0323
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1284.1025
Zero-point vibrational energy (Hartree): 0.182464
Internal energy at 0 K (Hartree): -387.006873
Internal energy at 298.15 K (Hartree): -386.998464
Enthalpy at 298.15 K (Hartree): -386.99752
Free energy at 298.15 K (Hartree): -387.039834
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1985.966838578
Atomization energy at 298.15 K (kcal/mol): -1999.3547430931
Atomization enthalpy at 298.15 K (kcal/mol): -2011.209643121
Atomization free energy at 298.15 K (kcal/mol): -1844.024302778