Molecule SMILES: CC1C(O)C(O)C11CN1
Rotational constants A, B, C (GHz): 1.99983, 1.7828, 1.16613
Dipole moment mu (Debye): 2.3332
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1118.3206
Zero-point vibrational energy (Hartree): 0.170086
Internal energy at 0 K (Hartree): -440.240713
Internal energy at 298.15 K (Hartree): -440.231325
Enthalpy at 298.15 K (Hartree): -440.230381
Free energy at 298.15 K (Hartree): -440.274726
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -1847.4235190311
Atomization energy at 298.15 K (kcal/mol): -1859.307284473
Atomization enthalpy at 298.15 K (kcal/mol): -1870.569188496
Atomization free energy at 298.15 K (kcal/mol): -1712.262472994