Molecule SMILES: C1CC12CC(=O)C=C2
Rotational constants A, B, C (GHz): 5.0836, 1.51873, 1.29879
Dipole moment mu (Debye): 3.8465
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 938.2426
Zero-point vibrational energy (Hartree): 0.131287
Internal energy at 0 K (Hartree): -346.630415
Internal energy at 298.15 K (Hartree): -346.623568
Enthalpy at 298.15 K (Hartree): -346.622624
Free energy at 298.15 K (Hartree): -346.661571
Heat capacity at 298.15 K (cal/mol K): 26.635
Atomization energy at 0 K (kcal/mol): -1654.2693462321
Atomization energy at 298.15 K (kcal/mol): -1664.194028576
Atomization enthalpy at 298.15 K (kcal/mol): -1673.0845760879
Atomization free energy at 298.15 K (kcal/mol): -1547.063198636