Molecule SMILES: CC1C2CC3CC2(O)C13
Rotational constants A, B, C (GHz): 2.67259, 1.70813, 1.36598
Dipole moment mu (Debye): 1.26
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1036.8629
Zero-point vibrational energy (Hartree): 0.184408
Internal energy at 0 K (Hartree): -387.062264
Internal energy at 298.15 K (Hartree): -387.05462
Enthalpy at 298.15 K (Hartree): -387.053676
Free energy at 298.15 K (Hartree): -387.093746
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -2020.7251895971
Atomization energy at 298.15 K (kcal/mol): -2034.5931384971
Atomization enthalpy at 298.15 K (kcal/mol): -2046.448038525
Atomization free energy at 298.15 K (kcal/mol): -1877.8545679861