Molecule SMILES: OC1CC(O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.53598, 1.45142, 1.10256
Dipole moment mu (Debye): 2.6954
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1127.2541
Zero-point vibrational energy (Hartree): 0.158698
Internal energy at 0 K (Hartree): -460.148445
Internal energy at 298.15 K (Hartree): -460.139592
Enthalpy at 298.15 K (Hartree): -460.138648
Free energy at 298.15 K (Hartree): -460.181407
Heat capacity at 298.15 K (cal/mol K): 34.61
Atomization energy at 0 K (kcal/mol): -1801.7954571141
Atomization energy at 298.15 K (kcal/mol): -1813.126387127
Atomization enthalpy at 298.15 K (kcal/mol): -1823.795295145
Atomization free energy at 298.15 K (kcal/mol): -1672.712463251