Molecule SMILES: OC1CC2(CO2)C2NC12
Rotational constants A, B, C (GHz): 3.25033, 1.35698, 1.13095
Dipole moment mu (Debye): 2.6933
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1093.2352
Zero-point vibrational energy (Hartree): 0.148957
Internal energy at 0 K (Hartree): -439.042426
Internal energy at 298.15 K (Hartree): -439.034823
Enthalpy at 298.15 K (Hartree): -439.033879
Free energy at 298.15 K (Hartree): -439.07447
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1723.3392618621
Atomization energy at 298.15 K (kcal/mol): -1734.5660253811
Atomization enthalpy at 298.15 K (kcal/mol): -1744.641937394
Atomization free energy at 298.15 K (kcal/mol): -1600.3136123761