Molecule SMILES: OCCOC1CCCO1
Rotational constants A, B, C (GHz): 3.96884, 0.8238, 0.7534
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1564.8726
Zero-point vibrational energy (Hartree): 0.183201
Internal energy at 0 K (Hartree): -461.365222
Internal energy at 298.15 K (Hartree): -461.35586
Enthalpy at 298.15 K (Hartree): -461.354915
Free energy at 298.15 K (Hartree): -461.401097
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1937.4823556931
Atomization energy at 298.15 K (kcal/mol): -1950.270989113
Atomization enthalpy at 298.15 K (kcal/mol): -1962.125261632
Atomization free energy at 298.15 K (kcal/mol): -1796.856333775