Molecule SMILES: OCCCC1CCO1
Rotational constants A, B, C (GHz): 6.57151, 0.78573, 0.74156
Dipole moment mu (Debye): 2.6328
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1538.2788
Zero-point vibrational energy (Hartree): 0.176441
Internal energy at 0 K (Hartree): -386.116827
Internal energy at 298.15 K (Hartree): -386.107671
Enthalpy at 298.15 K (Hartree): -386.106727
Free energy at 298.15 K (Hartree): -386.151829
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1822.1361613491
Atomization energy at 298.15 K (kcal/mol): -1834.165508879
Atomization enthalpy at 298.15 K (kcal/mol): -1845.428040411
Atomization free energy at 298.15 K (kcal/mol): -1690.3454661511