Molecule SMILES: CC1C2CC2C2C(O)C12
Rotational constants A, B, C (GHz): 2.05907, 1.89513, 1.51504
Dipole moment mu (Debye): 1.4518
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1021.0038
Zero-point vibrational energy (Hartree): 0.184171
Internal energy at 0 K (Hartree): -387.060406
Internal energy at 298.15 K (Hartree): -387.052316
Enthalpy at 298.15 K (Hartree): -387.051371
Free energy at 298.15 K (Hartree): -387.092413
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -2019.5592778751
Atomization energy at 298.15 K (kcal/mol): -2033.1473577611
Atomization enthalpy at 298.15 K (kcal/mol): -2045.00163028
Atomization free energy at 298.15 K (kcal/mol): -1877.0180984891