Molecule SMILES: CC1C(O)C(O)C11CO1
Rotational constants A, B, C (GHz): 1.99322, 1.79566, 1.16267
Dipole moment mu (Debye): 2.5492
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1104.0999
Zero-point vibrational energy (Hartree): 0.157298
Internal energy at 0 K (Hartree): -460.124189
Internal energy at 298.15 K (Hartree): -460.114901
Enthalpy at 298.15 K (Hartree): -460.113957
Free energy at 298.15 K (Hartree): -460.15808
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1786.5745988101
Atomization energy at 298.15 K (kcal/mol): -1797.632562408
Atomization enthalpy at 298.15 K (kcal/mol): -1808.3014704261
Atomization free energy at 298.15 K (kcal/mol): -1658.074560808