Molecule SMILES: CC1C2C(O)C(O)C12O
Rotational constants A, B, C (GHz): 2.07417, 1.57494, 1.37281
Dipole moment mu (Debye): 1.7594
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1064.6336
Zero-point vibrational energy (Hartree): 0.157285
Internal energy at 0 K (Hartree): -460.120333
Internal energy at 298.15 K (Hartree): -460.110753
Enthalpy at 298.15 K (Hartree): -460.109808
Free energy at 298.15 K (Hartree): -460.154143
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1784.1549241061
Atomization energy at 298.15 K (kcal/mol): -1795.029655076
Atomization enthalpy at 298.15 K (kcal/mol): -1805.697935585
Atomization free energy at 298.15 K (kcal/mol): -1655.604057875