Molecule SMILES: CC1OCC11NCC1O
Rotational constants A, B, C (GHz): 2.50056, 1.32253, 1.26372
Dipole moment mu (Debye): 2.3371
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1136.8861
Zero-point vibrational energy (Hartree): 0.170384
Internal energy at 0 K (Hartree): -440.237987
Internal energy at 298.15 K (Hartree): -440.228918
Enthalpy at 298.15 K (Hartree): -440.227974
Free energy at 298.15 K (Hartree): -440.272121
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1845.712929497
Atomization energy at 298.15 K (kcal/mol): -1857.79687031
Atomization enthalpy at 298.15 K (kcal/mol): -1869.058774333
Atomization free energy at 298.15 K (kcal/mol): -1710.627812049