Molecule SMILES: CC(=O)CC12CC1CC2
Rotational constants A, B, C (GHz): 3.31827, 1.07041, 0.93386
Dipole moment mu (Debye): 2.6007
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1332.3435
Zero-point vibrational energy (Hartree): 0.181298
Internal energy at 0 K (Hartree): -387.086014
Internal energy at 298.15 K (Hartree): -387.076708
Enthalpy at 298.15 K (Hartree): -387.075764
Free energy at 298.15 K (Hartree): -387.121352
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -2035.628528347
Atomization energy at 298.15 K (kcal/mol): -2048.453557289
Atomization enthalpy at 298.15 K (kcal/mol): -2060.308457317
Atomization free energy at 298.15 K (kcal/mol): -1895.17758144