Molecule SMILES: OC1C2C3OCC1(O)C23
Rotational constants A, B, C (GHz): 2.20423, 1.98054, 1.73443
Dipole moment mu (Debye): 0.6681
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 891.9545
Zero-point vibrational energy (Hartree): 0.136763
Internal energy at 0 K (Hartree): -458.923468
Internal energy at 298.15 K (Hartree): -458.916187
Enthalpy at 298.15 K (Hartree): -458.915243
Free energy at 298.15 K (Hartree): -458.954693
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1660.9629847351
Atomization energy at 298.15 K (kcal/mol): -1671.503253408
Atomization enthalpy at 298.15 K (kcal/mol): -1680.986169416
Atomization free energy at 298.15 K (kcal/mol): -1544.1609695111