Molecule SMILES: OCC12CCN1CC2O
Rotational constants A, B, C (GHz): 2.14383, 1.61875, 1.25337
Dipole moment mu (Debye): 1.9891
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1099.3675
Zero-point vibrational energy (Hartree): 0.1709
Internal energy at 0 K (Hartree): -440.227674
Internal energy at 298.15 K (Hartree): -440.218763
Enthalpy at 298.15 K (Hartree): -440.217819
Free energy at 298.15 K (Hartree): -440.261413
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -1839.24142918
Atomization energy at 298.15 K (kcal/mol): -1851.4245164151
Atomization enthalpy at 298.15 K (kcal/mol): -1862.686420438
Atomization free energy at 298.15 K (kcal/mol): -1703.908445677