Molecule SMILES: CC1C2CC3(O)C2C13O
Rotational constants A, B, C (GHz): 2.37467, 1.76261, 1.38451
Dipole moment mu (Debye): 2.225
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1015.9448
Zero-point vibrational energy (Hartree): 0.158381
Internal energy at 0 K (Hartree): -422.970204
Internal energy at 298.15 K (Hartree): -422.961858
Enthalpy at 298.15 K (Hartree): -422.960914
Free energy at 298.15 K (Hartree): -423.00234
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1826.6234782081
Atomization energy at 298.15 K (kcal/mol): -1838.2731827931
Atomization enthalpy at 298.15 K (kcal/mol): -1848.942090811
Atomization free energy at 298.15 K (kcal/mol): -1697.2781855831