Molecule SMILES: OCC(O)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.71311, 1.08367, 1.02468
Dipole moment mu (Debye): 3.6994
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1292.6597
Zero-point vibrational energy (Hartree): 0.181581
Internal energy at 0 K (Hartree): -461.345458
Internal energy at 298.15 K (Hartree): -461.335851
Enthalpy at 298.15 K (Hartree): -461.334907
Free energy at 298.15 K (Hartree): -461.379609
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1925.0802678171
Atomization energy at 298.15 K (kcal/mol): -1937.715161532
Atomization enthalpy at 298.15 K (kcal/mol): -1949.57006156
Atomization free energy at 298.15 K (kcal/mol): -1783.372420383