Molecule SMILES: COC1C2C3CC1C23C
Rotational constants A, B, C (GHz): 3.57524, 1.18554, 1.11733
Dipole moment mu (Debye): 1.301
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1214.4591
Zero-point vibrational energy (Hartree): 0.182379
Internal energy at 0 K (Hartree): -387.03787
Internal energy at 298.15 K (Hartree): -387.02921
Enthalpy at 298.15 K (Hartree): -387.028266
Free energy at 298.15 K (Hartree): -387.071115
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -2005.417735051
Atomization energy at 298.15 K (kcal/mol): -2018.648134807
Atomization enthalpy at 298.15 K (kcal/mol): -2030.503034835
Atomization free energy at 298.15 K (kcal/mol): -1863.653411807