Molecule SMILES: CC12CC(C1)C=CC2=O
Rotational constants A, B, C (GHz): 2.42274, 2.01458, 1.33525
Dipole moment mu (Debye): 3.3741
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 994.9425
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -385.916696
Internal energy at 298.15 K (Hartree): -385.909111
Enthalpy at 298.15 K (Hartree): -385.908166
Free energy at 298.15 K (Hartree): -385.948253
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1929.7225793991
Atomization energy at 298.15 K (kcal/mol): -1941.8504458421
Atomization enthalpy at 298.15 K (kcal/mol): -1952.518726351
Atomization free energy at 298.15 K (kcal/mol): -1800.2699827351