Molecule SMILES: NC(=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.18994, 1.66157, 1.44965
Dipole moment mu (Debye): 3.4014
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 884.6829
Zero-point vibrational energy (Hartree): 0.131594
Internal energy at 0 K (Hartree): -379.869353
Internal energy at 298.15 K (Hartree): -379.8618
Enthalpy at 298.15 K (Hartree): -379.860856
Free energy at 298.15 K (Hartree): -379.903593
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1506.654129072
Atomization energy at 298.15 K (kcal/mol): -1516.134535044
Atomization enthalpy at 298.15 K (kcal/mol): -1525.025082556
Atomization free energy at 298.15 K (kcal/mol): -1400.767005394