Molecule SMILES: OCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.51851, 1.74659, 1.43286
Dipole moment mu (Debye): 2.4986
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 918.7502
Zero-point vibrational energy (Hartree): 0.153853
Internal energy at 0 K (Hartree): -384.89636
Internal energy at 298.15 K (Hartree): -384.888579
Enthalpy at 298.15 K (Hartree): -384.887634
Free energy at 298.15 K (Hartree): -384.928803
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1684.1337545601
Atomization energy at 298.15 K (kcal/mol): -1695.2488214771
Atomization enthalpy at 298.15 K (kcal/mol): -1705.32473349
Atomization free energy at 298.15 K (kcal/mol): -1564.1082256031