Molecule SMILES: C1CC2OC3C(CO1)C23
Rotational constants A, B, C (GHz): 2.58888, 1.98211, 1.42058
Dipole moment mu (Debye): 1.2121
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 954.8412
Zero-point vibrational energy (Hartree): 0.162125
Internal energy at 0 K (Hartree): -422.981856
Internal energy at 298.15 K (Hartree): -422.974939
Enthalpy at 298.15 K (Hartree): -422.973995
Free energy at 298.15 K (Hartree): -423.012978
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1833.9352130761
Atomization energy at 298.15 K (kcal/mol): -1846.481628022
Atomization enthalpy at 298.15 K (kcal/mol): -1857.15053604
Atomization free energy at 298.15 K (kcal/mol): -1703.953626325