Molecule SMILES: CC1C2C3CC2(C3)C1=O
Rotational constants A, B, C (GHz): 2.69315, 1.60946, 1.25797
Dipole moment mu (Debye): 2.685
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1059.3194
Zero-point vibrational energy (Hartree): 0.159477
Internal energy at 0 K (Hartree): -385.789533
Internal energy at 298.15 K (Hartree): -385.781782
Enthalpy at 298.15 K (Hartree): -385.780838
Free energy at 298.15 K (Hartree): -385.821666
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1849.9266524321
Atomization energy at 298.15 K (kcal/mol): -1861.9503523811
Atomization enthalpy at 298.15 K (kcal/mol): -1872.619260399
Atomization free energy at 298.15 K (kcal/mol): -1720.8355009521