Molecule SMILES: OCC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.40923, 1.694, 1.22004
Dipole moment mu (Debye): 3.4563
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1063.5838
Zero-point vibrational energy (Hartree): 0.159646
Internal energy at 0 K (Hartree): -422.965496
Internal energy at 298.15 K (Hartree): -422.957525
Enthalpy at 298.15 K (Hartree): -422.95658
Free energy at 298.15 K (Hartree): -422.997826
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -1823.669165836
Atomization energy at 298.15 K (kcal/mol): -1835.5541862961
Atomization enthalpy at 298.15 K (kcal/mol): -1846.222466805
Atomization free energy at 298.15 K (kcal/mol): -1694.445609957