Molecule SMILES: C1CC12CC(=O)CC=C2
Rotational constants A, B, C (GHz): 2.77239, 1.43271, 1.0754
Dipole moment mu (Debye): 2.703
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1151.7529
Zero-point vibrational energy (Hartree): 0.159938
Internal energy at 0 K (Hartree): -385.914743
Internal energy at 298.15 K (Hartree): -385.906775
Enthalpy at 298.15 K (Hartree): -385.90583
Free energy at 298.15 K (Hartree): -385.947479
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1928.497054322
Atomization energy at 298.15 K (kcal/mol): -1940.3845848181
Atomization enthalpy at 298.15 K (kcal/mol): -1951.052865327
Atomization free energy at 298.15 K (kcal/mol): -1799.784290769