Molecule SMILES: CCC1C2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.90767, 1.38492, 1.16255
Dipole moment mu (Debye): 1.8926
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1149.1316
Zero-point vibrational energy (Hartree): 0.183789
Internal energy at 0 K (Hartree): -424.207424
Internal energy at 298.15 K (Hartree): -424.199153
Enthalpy at 298.15 K (Hartree): -424.198209
Free energy at 298.15 K (Hartree): -424.240058
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -1975.1385432741
Atomization energy at 298.15 K (kcal/mol): -1988.6124165221
Atomization enthalpy at 298.15 K (kcal/mol): -2000.4673165501
Atomization free energy at 298.15 K (kcal/mol): -1832.734788359