Molecule SMILES: C1C2CC3CC(O2)C1O3
Rotational constants A, B, C (GHz): 2.52637, 2.16034, 2.07284
Dipole moment mu (Debye): 0.2938
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 831.6203
Zero-point vibrational energy (Hartree): 0.164813
Internal energy at 0 K (Hartree): -423.056921
Internal energy at 298.15 K (Hartree): -423.051136
Enthalpy at 298.15 K (Hartree): -423.050192
Free energy at 298.15 K (Hartree): -423.086637
Heat capacity at 298.15 K (cal/mol K): 25.934
Atomization energy at 0 K (kcal/mol): -1881.0391761611
Atomization energy at 298.15 K (kcal/mol): -1894.2959312951
Atomization enthalpy at 298.15 K (kcal/mol): -1904.964839313
Atomization free energy at 298.15 K (kcal/mol): -1750.1753117561