Molecule SMILES: OC12CC(CCC1)C2=O
Rotational constants A, B, C (GHz): 2.34121, 1.77262, 1.37906
Dipole moment mu (Debye): 2.4141
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1011.4893
Zero-point vibrational energy (Hartree): 0.160667
Internal energy at 0 K (Hartree): -423.045444
Internal energy at 298.15 K (Hartree): -423.037476
Enthalpy at 298.15 K (Hartree): -423.036531
Free energy at 298.15 K (Hartree): -423.077554
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1873.837255368
Atomization energy at 298.15 K (kcal/mol): -1885.7241583551
Atomization enthalpy at 298.15 K (kcal/mol): -1896.392438864
Atomization free energy at 298.15 K (kcal/mol): -1744.4756475091