Molecule SMILES: OCC1(O)CCCOC1
Rotational constants A, B, C (GHz): 3.02953, 1.20436, 1.06801
Dipole moment mu (Debye): 3.0953
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1212.8415
Zero-point vibrational energy (Hartree): 0.183014
Internal energy at 0 K (Hartree): -461.365282
Internal energy at 298.15 K (Hartree): -461.356224
Enthalpy at 298.15 K (Hartree): -461.35528
Free energy at 298.15 K (Hartree): -461.398537
Heat capacity at 298.15 K (cal/mol K): 35.171
Atomization energy at 0 K (kcal/mol): -1937.5200062331
Atomization energy at 298.15 K (kcal/mol): -1950.499402389
Atomization enthalpy at 298.15 K (kcal/mol): -1962.354302417
Atomization free energy at 298.15 K (kcal/mol): -1795.249910735