Molecule SMILES: CC12CC1CC2(O)C=O
Rotational constants A, B, C (GHz): 2.23222, 1.56325, 1.4194
Dipole moment mu (Debye): 2.936
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1049.6788
Zero-point vibrational energy (Hartree): 0.156638
Internal energy at 0 K (Hartree): -423.008882
Internal energy at 298.15 K (Hartree): -422.999706
Enthalpy at 298.15 K (Hartree): -422.998762
Free energy at 298.15 K (Hartree): -423.042488
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1850.8942713101
Atomization energy at 298.15 K (kcal/mol): -1862.0231434251
Atomization enthalpy at 298.15 K (kcal/mol): -1872.692051443
Atomization free energy at 298.15 K (kcal/mol): -1722.4714169151