Molecule SMILES: CC12C(O)C1CCC2=O
Rotational constants A, B, C (GHz): 2.03752, 1.77822, 1.40475
Dipole moment mu (Debye): 2.3553
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1040.8865
Zero-point vibrational energy (Hartree): 0.158935
Internal energy at 0 K (Hartree): -423.050686
Internal energy at 298.15 K (Hartree): -423.041961
Enthalpy at 298.15 K (Hartree): -423.041017
Free energy at 298.15 K (Hartree): -423.083809
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1877.1266575461
Atomization energy at 298.15 K (kcal/mol): -1888.5385362201
Atomization enthalpy at 298.15 K (kcal/mol): -1899.207444238
Atomization free energy at 298.15 K (kcal/mol): -1748.400716304