Molecule SMILES: CC12CCC1=CC(=O)C2
Rotational constants A, B, C (GHz): 3.07512, 1.39441, 1.15833
Dipole moment mu (Debye): 4.149
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1111.0358
Zero-point vibrational energy (Hartree): 0.159807
Internal energy at 0 K (Hartree): -385.907361
Internal energy at 298.15 K (Hartree): -385.899469
Enthalpy at 298.15 K (Hartree): -385.898524
Free energy at 298.15 K (Hartree): -385.939505
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1923.864782884
Atomization energy at 298.15 K (kcal/mol): -1935.8000040641
Atomization enthalpy at 298.15 K (kcal/mol): -1946.468284573
Atomization free energy at 298.15 K (kcal/mol): -1794.7805340031