Molecule SMILES: CC12CC1(CCO2)C=O
Rotational constants A, B, C (GHz): 2.67042, 1.56558, 1.20239
Dipole moment mu (Debye): 2.5861
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1074.9258
Zero-point vibrational energy (Hartree): 0.158732
Internal energy at 0 K (Hartree): -423.038234
Internal energy at 298.15 K (Hartree): -423.029832
Enthalpy at 298.15 K (Hartree): -423.028888
Free energy at 298.15 K (Hartree): -423.07081
Heat capacity at 298.15 K (cal/mol K): 32.345
Atomization energy at 0 K (kcal/mol): -1869.3129154781
Atomization energy at 298.15 K (kcal/mol): -1880.9274795591
Atomization enthalpy at 298.15 K (kcal/mol): -1891.596387577
Atomization free energy at 298.15 K (kcal/mol): -1740.2437268131