Molecule SMILES: CCC1C2CC(C)(O)C12
Rotational constants A, B, C (GHz): 3.1612, 1.11929, 1.01483
Dipole moment mu (Debye): 1.4538
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1324.831
Zero-point vibrational energy (Hartree): 0.20448
Internal energy at 0 K (Hartree): -388.269311
Internal energy at 298.15 K (Hartree): -388.259628
Enthalpy at 298.15 K (Hartree): -388.258684
Free energy at 298.15 K (Hartree): -388.303372
Heat capacity at 298.15 K (cal/mol K): 37.717
Atomization energy at 0 K (kcal/mol): -2150.3064256061
Atomization energy at 298.15 K (kcal/mol): -2164.6719891431
Atomization enthalpy at 298.15 K (kcal/mol): -2177.712881181
Atomization free energy at 298.15 K (kcal/mol): -1995.6831879341