Molecule SMILES: CC1C2CCC(=O)C1O2
Rotational constants A, B, C (GHz): 2.17992, 1.77838, 1.54202
Dipole moment mu (Debye): 2.9643
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 991.0536
Zero-point vibrational energy (Hartree): 0.160225
Internal energy at 0 K (Hartree): -423.03854
Internal energy at 298.15 K (Hartree): -423.030605
Enthalpy at 298.15 K (Hartree): -423.029661
Free energy at 298.15 K (Hartree): -423.070977
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1869.5049332321
Atomization energy at 298.15 K (kcal/mol): -1881.4125440161
Atomization enthalpy at 298.15 K (kcal/mol): -1892.081452034
Atomization free energy at 298.15 K (kcal/mol): -1740.3485208161