Molecule SMILES: OCC1(O)CN2CCC12
Rotational constants A, B, C (GHz): 2.90876, 1.26361, 1.17952
Dipole moment mu (Debye): 1.2327
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1144.7543
Zero-point vibrational energy (Hartree): 0.170937
Internal energy at 0 K (Hartree): -440.226919
Internal energy at 298.15 K (Hartree): -440.218242
Enthalpy at 298.15 K (Hartree): -440.217298
Free energy at 298.15 K (Hartree): -440.260412
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1838.7676598851
Atomization energy at 298.15 K (kcal/mol): -1851.097584226
Atomization enthalpy at 298.15 K (kcal/mol): -1862.359488249
Atomization free energy at 298.15 K (kcal/mol): -1703.280309168