Molecule SMILES: C1C2CC3CC(O3)C1O2
Rotational constants A, B, C (GHz): 2.74549, 1.99642, 1.75566
Dipole moment mu (Debye): 0.3656
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 877.6423
Zero-point vibrational energy (Hartree): 0.163072
Internal energy at 0 K (Hartree): -422.994792
Internal energy at 298.15 K (Hartree): -422.988521
Enthalpy at 298.15 K (Hartree): -422.987577
Free energy at 298.15 K (Hartree): -423.024963
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1842.0526695001
Atomization energy at 298.15 K (kcal/mol): -1855.0044552601
Atomization enthalpy at 298.15 K (kcal/mol): -1865.673363278
Atomization free energy at 298.15 K (kcal/mol): -1711.4743216901