Molecule SMILES: C1CC12CC=CC2=O
Rotational constants A, B, C (GHz): 3.19162, 2.33949, 1.52373
Dipole moment mu (Debye): 3.5198
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 833.841
Zero-point vibrational energy (Hartree): 0.13172
Internal energy at 0 K (Hartree): -346.633583
Internal energy at 298.15 K (Hartree): -346.626819
Enthalpy at 298.15 K (Hartree): -346.625875
Free energy at 298.15 K (Hartree): -346.664468
Heat capacity at 298.15 K (cal/mol K): 26.285
Atomization energy at 0 K (kcal/mol): -1656.257294744
Atomization energy at 298.15 K (kcal/mol): -1666.2340603351
Atomization enthalpy at 298.15 K (kcal/mol): -1675.124607847
Atomization free energy at 298.15 K (kcal/mol): -1548.881092209