Molecule SMILES: CC12CC(=O)CC1CO2
Rotational constants A, B, C (GHz): 2.76874, 1.46031, 1.24704
Dipole moment mu (Debye): 3.3152
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1077.6341
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -423.05056
Internal energy at 298.15 K (Hartree): -423.042371
Enthalpy at 298.15 K (Hartree): -423.041427
Free energy at 298.15 K (Hartree): -423.083537
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1877.0475914121
Atomization energy at 298.15 K (kcal/mol): -1888.79581491
Atomization enthalpy at 298.15 K (kcal/mol): -1899.464722928
Atomization free energy at 298.15 K (kcal/mol): -1748.230033856