Molecule SMILES: COC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 2.67458, 1.44742, 1.21858
Dipole moment mu (Debye): 1.0753
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1141.8955
Zero-point vibrational energy (Hartree): 0.18211
Internal energy at 0 K (Hartree): -387.013669
Internal energy at 298.15 K (Hartree): -387.00511
Enthalpy at 298.15 K (Hartree): -387.004166
Free energy at 298.15 K (Hartree): -387.04683
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1990.231389742
Atomization energy at 298.15 K (kcal/mol): -2003.525167907
Atomization enthalpy at 298.15 K (kcal/mol): -2015.380067935
Atomization free energy at 298.15 K (kcal/mol): -1848.4143557421