Molecule SMILES: CC1C2C3CC2C(O)C13
Rotational constants A, B, C (GHz): 3.15675, 1.50716, 1.27857
Dipole moment mu (Debye): 1.3105
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1071.0207
Zero-point vibrational energy (Hartree): 0.184615
Internal energy at 0 K (Hartree): -387.056177
Internal energy at 298.15 K (Hartree): -387.048568
Enthalpy at 298.15 K (Hartree): -387.047624
Free energy at 298.15 K (Hartree): -387.087638
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -2016.9055423141
Atomization energy at 298.15 K (kcal/mol): -2030.7954540291
Atomization enthalpy at 298.15 K (kcal/mol): -2042.650354057
Atomization free energy at 298.15 K (kcal/mol): -1874.0217430141