Molecule SMILES: CC12CC1(O)CCC2=O
Rotational constants A, B, C (GHz): 2.37218, 1.71323, 1.21549
Dipole moment mu (Debye): 3.8085
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1067.4792
Zero-point vibrational energy (Hartree): 0.158316
Internal energy at 0 K (Hartree): -423.053696
Internal energy at 298.15 K (Hartree): -423.044875
Enthalpy at 298.15 K (Hartree): -423.04393
Free energy at 298.15 K (Hartree): -423.086736
Heat capacity at 298.15 K (cal/mol K): 33.856
Atomization energy at 0 K (kcal/mol): -1879.0154596361
Atomization energy at 298.15 K (kcal/mol): -1890.367097446
Atomization enthalpy at 298.15 K (kcal/mol): -1901.035377955
Atomization free energy at 298.15 K (kcal/mol): -1750.237435147