Molecule SMILES: CC1C2CC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.79225, 1.46679, 1.25126
Dipole moment mu (Debye): 3.0455
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1066.157
Zero-point vibrational energy (Hartree): 0.159718
Internal energy at 0 K (Hartree): -423.029027
Internal energy at 298.15 K (Hartree): -423.020781
Enthalpy at 298.15 K (Hartree): -423.019837
Free energy at 298.15 K (Hartree): -423.061495
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1863.5354401151
Atomization energy at 298.15 K (kcal/mol): -1875.2478956001
Atomization enthalpy at 298.15 K (kcal/mol): -1885.916803618
Atomization free energy at 298.15 K (kcal/mol): -1734.3984804781