Molecule SMILES: CNC12CN3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.71319, 1.55527, 1.18259
Dipole moment mu (Debye): 4.4271
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1066.8723
Zero-point vibrational energy (Hartree): 0.13575
Internal energy at 0 K (Hartree): -417.906873
Internal energy at 298.15 K (Hartree): -417.899025
Enthalpy at 298.15 K (Hartree): -417.898081
Free energy at 298.15 K (Hartree): -417.939513
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1626.350215804
Atomization energy at 298.15 K (kcal/mol): -1636.534686874
Atomization enthalpy at 298.15 K (kcal/mol): -1646.017602882
Atomization free energy at 298.15 K (kcal/mol): -1510.331959321