Molecule SMILES: OC1CCC2OC12
Rotational constants A, B, C (GHz): 4.4899, 2.79691, 2.0763
Dipole moment mu (Debye): 1.8615
Isotropic polarizability alpha (Bohr^3): 55.42
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 646.9868
Zero-point vibrational energy (Hartree): 0.126566
Internal energy at 0 K (Hartree): -345.645053
Internal energy at 298.15 K (Hartree): -345.638971
Enthalpy at 298.15 K (Hartree): -345.638027
Free energy at 298.15 K (Hartree): -345.674853
Heat capacity at 298.15 K (cal/mol K): 23.501
Atomization energy at 0 K (kcal/mol): -1430.6270211591
Atomization energy at 298.15 K (kcal/mol): -1440.1419401261
Atomization enthalpy at 298.15 K (kcal/mol): -1448.440119142
Atomization free energy at 298.15 K (kcal/mol): -1331.441066092