Molecule SMILES: OCC1(O)CCC2OC12
Rotational constants A, B, C (GHz): 3.02909, 1.28939, 1.20483
Dipole moment mu (Debye): 1.5994
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1107.2568
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -460.150488
Internal energy at 298.15 K (Hartree): -460.141948
Enthalpy at 298.15 K (Hartree): -460.141004
Free energy at 298.15 K (Hartree): -460.183443
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1803.0774580011
Atomization energy at 298.15 K (kcal/mol): -1814.6047983311
Atomization enthalpy at 298.15 K (kcal/mol): -1825.273706349
Atomization free energy at 298.15 K (kcal/mol): -1673.9900715751