Molecule SMILES: OC1CC2C(C3CO3)C12
Rotational constants A, B, C (GHz): 2.57723, 1.58759, 1.30573
Dipole moment mu (Debye): 3.3714
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1042.1296
Zero-point vibrational energy (Hartree): 0.160167
Internal energy at 0 K (Hartree): -422.964289
Internal energy at 298.15 K (Hartree): -422.956423
Enthalpy at 298.15 K (Hartree): -422.955478
Free energy at 298.15 K (Hartree): -422.996795
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1822.9117624731
Atomization energy at 298.15 K (kcal/mol): -1834.862671378
Atomization enthalpy at 298.15 K (kcal/mol): -1845.530951887
Atomization free energy at 298.15 K (kcal/mol): -1693.7986481781