Molecule SMILES: OC1C2NCC(=O)C12
Rotational constants A, B, C (GHz): 3.27505, 2.0438, 1.76526
Dipole moment mu (Debye): 4.1208
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 786.9749
Zero-point vibrational energy (Hartree): 0.120028
Internal energy at 0 K (Hartree): -399.790043
Internal energy at 298.15 K (Hartree): -399.783206
Enthalpy at 298.15 K (Hartree): -399.782262
Free energy at 298.15 K (Hartree): -399.821243
Heat capacity at 298.15 K (cal/mol K): 26.207
Atomization energy at 0 K (kcal/mol): -1469.1573287771
Atomization energy at 298.15 K (kcal/mol): -1478.1984784491
Atomization enthalpy at 298.15 K (kcal/mol): -1486.496029956
Atomization free energy at 298.15 K (kcal/mol): -1368.100141872