Molecule SMILES: CC1CC2(C)C3OC3C12
Rotational constants A, B, C (GHz): 2.46495, 1.76063, 1.31827
Dipole moment mu (Debye): 1.7385
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1065.1119
Zero-point vibrational energy (Hartree): 0.18176
Internal energy at 0 K (Hartree): -387.037421
Internal energy at 298.15 K (Hartree): -387.029047
Enthalpy at 298.15 K (Hartree): -387.028103
Free energy at 298.15 K (Hartree): -387.069692
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -2005.1359835101
Atomization energy at 298.15 K (kcal/mol): -2018.5458508401
Atomization enthalpy at 298.15 K (kcal/mol): -2030.400750868
Atomization free energy at 298.15 K (kcal/mol): -1862.7604665