Molecule SMILES: C1OC1C1OCCCO1
Rotational constants A, B, C (GHz): 3.8986, 1.09116, 0.91149
Dipole moment mu (Debye): 2.6248
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3494
Electronic spatial extent r2 (Bohr^2): 1287.8706
Zero-point vibrational energy (Hartree): 0.160088
Internal energy at 0 K (Hartree): -460.138222
Internal energy at 298.15 K (Hartree): -460.130196
Enthalpy at 298.15 K (Hartree): -460.129252
Free energy at 298.15 K (Hartree): -460.171387
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1795.3804326071
Atomization energy at 298.15 K (kcal/mol): -1807.230312563
Atomization enthalpy at 298.15 K (kcal/mol): -1817.899220581
Atomization free energy at 298.15 K (kcal/mol): -1666.424823071