Molecule SMILES: OC1C2C3CC(O3)C12O
Rotational constants A, B, C (GHz): 2.37543, 2.04913, 1.45115
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 924.6453
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -458.897954
Internal energy at 298.15 K (Hartree): -458.890887
Enthalpy at 298.15 K (Hartree): -458.889942
Free energy at 298.15 K (Hartree): -458.92895
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1644.9527201091
Atomization energy at 298.15 K (kcal/mol): -1655.6272757081
Atomization enthalpy at 298.15 K (kcal/mol): -1665.109564207
Atomization free energy at 298.15 K (kcal/mol): -1528.0070053241