Molecule SMILES: CC1CC2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.38699, 1.68537, 1.21368
Dipole moment mu (Debye): 2.6455
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1077.3874
Zero-point vibrational energy (Hartree): 0.158981
Internal energy at 0 K (Hartree): -423.048164
Internal energy at 298.15 K (Hartree): -423.039579
Enthalpy at 298.15 K (Hartree): -423.038635
Free energy at 298.15 K (Hartree): -423.081142
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1875.5440798481
Atomization energy at 298.15 K (kcal/mol): -1887.0438097821
Atomization enthalpy at 298.15 K (kcal/mol): -1897.7127178
Atomization free energy at 298.15 K (kcal/mol): -1746.7271498011