Molecule SMILES: C1OC2COCCC1O2
Rotational constants A, B, C (GHz): 2.42245, 2.0023, 1.51744
Dipole moment mu (Debye): 1.4335
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 941.415
Zero-point vibrational energy (Hartree): 0.162761
Internal energy at 0 K (Hartree): -460.165442
Internal energy at 298.15 K (Hartree): -460.158363
Enthalpy at 298.15 K (Hartree): -460.157418
Free energy at 298.15 K (Hartree): -460.196817
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1812.4612275871
Atomization energy at 298.15 K (kcal/mol): -1824.9053585661
Atomization enthalpy at 298.15 K (kcal/mol): -1835.5736390751
Atomization free energy at 298.15 K (kcal/mol): -1682.3823769411