Molecule SMILES: CC1C2C(=O)C(O)C12C
Rotational constants A, B, C (GHz): 1.97294, 1.51573, 1.42731
Dipole moment mu (Debye): 2.4023
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1094.1786
Zero-point vibrational energy (Hartree): 0.157014
Internal energy at 0 K (Hartree): -423.020226
Internal energy at 298.15 K (Hartree): -423.010822
Enthalpy at 298.15 K (Hartree): -423.009878
Free energy at 298.15 K (Hartree): -423.053957
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -1858.0127334061
Atomization energy at 298.15 K (kcal/mol): -1868.9985334691
Atomization enthalpy at 298.15 K (kcal/mol): -1879.6674414871
Atomization free energy at 298.15 K (kcal/mol): -1729.6683176361