Molecule SMILES: OC1C2CC3C(O)C3C12
Rotational constants A, B, C (GHz): 2.36936, 1.85017, 1.45273
Dipole moment mu (Debye): 3.0814
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 974.9389
Zero-point vibrational energy (Hartree): 0.161234
Internal energy at 0 K (Hartree): -422.986362
Internal energy at 298.15 K (Hartree): -422.978862
Enthalpy at 298.15 K (Hartree): -422.977918
Free energy at 298.15 K (Hartree): -423.018052
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1836.7627686301
Atomization energy at 298.15 K (kcal/mol): -1848.9433458291
Atomization enthalpy at 298.15 K (kcal/mol): -1859.612253847
Atomization free energy at 298.15 K (kcal/mol): -1707.1376069911