Molecule SMILES: O=C1CC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.46476, 1.79408, 1.17189
Dipole moment mu (Debye): 5.7573
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1019.2881
Zero-point vibrational energy (Hartree): 0.125806
Internal energy at 0 K (Hartree): -437.93788
Internal energy at 298.15 K (Hartree): -437.930467
Enthalpy at 298.15 K (Hartree): -437.929522
Free energy at 298.15 K (Hartree): -437.970327
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1658.0783258621
Atomization energy at 298.15 K (kcal/mol): -1667.647210603
Atomization enthalpy at 298.15 K (kcal/mol): -1676.536503097
Atomization free energy at 298.15 K (kcal/mol): -1548.6765242751