Molecule SMILES: Cc1c(cco1)C2CC2
Rotational constants A, B, C (GHz): 2.98792, 1.25549, 0.95629
Dipole moment mu (Debye): 0.7444
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1259.6387
Zero-point vibrational energy (Hartree): 0.159619
Internal energy at 0 K (Hartree): -385.914475
Internal energy at 298.15 K (Hartree): -385.905945
Enthalpy at 298.15 K (Hartree): -385.905
Free energy at 298.15 K (Hartree): -385.948287
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1928.32888191
Atomization energy at 298.15 K (kcal/mol): -1939.863752348
Atomization enthalpy at 298.15 K (kcal/mol): -1950.532032857
Atomization free energy at 298.15 K (kcal/mol): -1800.2913180411