Molecule SMILES: O=CC1OCCC2NC12
Rotational constants A, B, C (GHz): 3.05401, 1.39384, 1.06378
Dipole moment mu (Debye): 3.4243
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1124.9627
Zero-point vibrational energy (Hartree): 0.148494
Internal energy at 0 K (Hartree): -439.066645
Internal energy at 298.15 K (Hartree): -439.058649
Enthalpy at 298.15 K (Hartree): -439.057704
Free energy at 298.15 K (Hartree): -439.099936
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1738.5369023331
Atomization energy at 298.15 K (kcal/mol): -1749.5170548151
Atomization enthalpy at 298.15 K (kcal/mol): -1759.592339319
Atomization free energy at 298.15 K (kcal/mol): -1616.29375657