Molecule SMILES: CC(=O)C12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.12954, 1.30743, 1.16548
Dipole moment mu (Debye): 2.7565
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1154.7189
Zero-point vibrational energy (Hartree): 0.183509
Internal energy at 0 K (Hartree): -387.107953
Internal energy at 298.15 K (Hartree): -387.099521
Enthalpy at 298.15 K (Hartree): -387.098577
Free energy at 298.15 K (Hartree): -387.141476
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -2049.3954482981
Atomization energy at 298.15 K (kcal/mol): -2062.768920106
Atomization enthalpy at 298.15 K (kcal/mol): -2074.623820134
Atomization free energy at 298.15 K (kcal/mol): -1907.805572556