Molecule SMILES: COC1C2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.57636, 1.52691, 1.23378
Dipole moment mu (Debye): 1.0815
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1128.1662
Zero-point vibrational energy (Hartree): 0.182062
Internal energy at 0 K (Hartree): -387.03805
Internal energy at 298.15 K (Hartree): -387.029428
Enthalpy at 298.15 K (Hartree): -387.028484
Free energy at 298.15 K (Hartree): -387.071184
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -2005.530686671
Atomization energy at 298.15 K (kcal/mol): -2018.784931769
Atomization enthalpy at 298.15 K (kcal/mol): -2030.639831797
Atomization free energy at 298.15 K (kcal/mol): -1863.6967099281