Molecule SMILES: C(C(=O)C#N)NC(=O)N
Rotational constants A, B, C (GHz): 4.36366, 0.77723, 0.68943
Dipole moment mu (Debye): 4.4076
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0968
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1521.4946
Zero-point vibrational energy (Hartree): 0.099766
Internal energy at 0 K (Hartree): -470.059145
Internal energy at 298.15 K (Hartree): -470.049859
Enthalpy at 298.15 K (Hartree): -470.048915
Free energy at 298.15 K (Hartree): -470.094718
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1436.964862059
Atomization energy at 298.15 K (kcal/mol): -1443.580061937
Atomization enthalpy at 298.15 K (kcal/mol): -1451.28398993
Atomization free energy at 298.15 K (kcal/mol): -1342.27940154