Molecule SMILES: OCC1CC(O)C2CN12
Rotational constants A, B, C (GHz): 2.16957, 1.75462, 1.46734
Dipole moment mu (Debye): 2.6469
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1011.3983
Zero-point vibrational energy (Hartree): 0.172832
Internal energy at 0 K (Hartree): -440.249147
Internal energy at 298.15 K (Hartree): -440.241
Enthalpy at 298.15 K (Hartree): -440.240056
Free energy at 298.15 K (Hartree): -440.28168
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1852.7159299371
Atomization energy at 298.15 K (kcal/mol): -1865.378434048
Atomization enthalpy at 298.15 K (kcal/mol): -1876.640338071
Atomization free energy at 298.15 K (kcal/mol): -1716.62617058