Molecule SMILES: C1CC12CC(=O)CC2=O
Rotational constants A, B, C (GHz): 2.8726, 1.41243, 1.043
Dipole moment mu (Debye): 2.2042
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1128.3464
Zero-point vibrational energy (Hartree): 0.134964
Internal energy at 0 K (Hartree): -421.869028
Internal energy at 298.15 K (Hartree): -421.860957
Enthalpy at 298.15 K (Hartree): -421.860013
Free energy at 298.15 K (Hartree): -421.902562
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1763.4772475381
Atomization energy at 298.15 K (kcal/mol): -1773.52241161
Atomization enthalpy at 298.15 K (kcal/mol): -1783.005327618
Atomization free energy at 298.15 K (kcal/mol): -1648.380174267