Molecule SMILES: OCC1CCO1
Rotational constants A, B, C (GHz): 8.09856, 2.57394, 2.18192
Dipole moment mu (Debye): 2.5785
Isotropic polarizability alpha (Bohr^3): 49.25
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 592.6958
Zero-point vibrational energy (Hartree): 0.120269
Internal energy at 0 K (Hartree): -307.541973
Internal energy at 298.15 K (Hartree): -307.535777
Enthalpy at 298.15 K (Hartree): -307.534833
Free energy at 298.15 K (Hartree): -307.572115
Heat capacity at 298.15 K (cal/mol K): 21.686
Atomization energy at 0 K (kcal/mol): -1269.791444387
Atomization energy at 298.15 K (kcal/mol): -1278.345647075
Atomization enthalpy at 298.15 K (kcal/mol): -1286.051457595
Atomization free energy at 298.15 K (kcal/mol): -1179.947215803