Molecule SMILES: OCC(O)C1OC2CC12
Rotational constants A, B, C (GHz): 3.65701, 0.99218, 0.88982
Dipole moment mu (Debye): 1.4855
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1333.7605
Zero-point vibrational energy (Hartree): 0.158417
Internal energy at 0 K (Hartree): -460.103453
Internal energy at 298.15 K (Hartree): -460.094669
Enthalpy at 298.15 K (Hartree): -460.093725
Free energy at 298.15 K (Hartree): -460.137371
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1773.5625721861
Atomization energy at 298.15 K (kcal/mol): -1784.93680032
Atomization enthalpy at 298.15 K (kcal/mol): -1795.605708338
Atomization free energy at 298.15 K (kcal/mol): -1645.079476927