Molecule SMILES: OCC1CCCC(O)C1
Rotational constants A, B, C (GHz): 2.91656, 0.98444, 0.77833
Dipole moment mu (Debye): 0.372
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1493.6737
Zero-point vibrational energy (Hartree): 0.20688
Internal energy at 0 K (Hartree): -425.44469
Internal energy at 298.15 K (Hartree): -425.435158
Enthalpy at 298.15 K (Hartree): -425.434214
Free energy at 298.15 K (Hartree): -425.478757
Heat capacity at 298.15 K (cal/mol K): 36.704
Atomization energy at 0 K (kcal/mol): -2123.6824737541
Atomization energy at 298.15 K (kcal/mol): -2138.142163641
Atomization enthalpy at 298.15 K (kcal/mol): -2151.183055679
Atomization free energy at 298.15 K (kcal/mol): -1968.8069774641