Molecule SMILES: CC1C2CC(C2O)C1=O
Rotational constants A, B, C (GHz): 2.6072, 1.47704, 1.25039
Dipole moment mu (Debye): 2.0036
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1079.6706
Zero-point vibrational energy (Hartree): 0.159878
Internal energy at 0 K (Hartree): -423.031441
Internal energy at 298.15 K (Hartree): -423.023306
Enthalpy at 298.15 K (Hartree): -423.022362
Free energy at 298.15 K (Hartree): -423.063746
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1865.050246841
Atomization energy at 298.15 K (kcal/mol): -1876.8323558251
Atomization enthalpy at 298.15 K (kcal/mol): -1887.501263843
Atomization free energy at 298.15 K (kcal/mol): -1735.8110032371