Molecule SMILES: CCN(C(=N)C)C(=O)N
Rotational constants A, B, C (GHz): 1.90608, 1.67144, 0.9629
Dipole moment mu (Debye): 3.66
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1254.2467
Zero-point vibrational energy (Hartree): 0.170795
Internal energy at 0 K (Hartree): -436.524812
Internal energy at 298.15 K (Hartree): -436.514894
Enthalpy at 298.15 K (Hartree): -436.513949
Free energy at 298.15 K (Hartree): -436.559832
Heat capacity at 298.15 K (cal/mol K): 36.728
Atomization energy at 0 K (kcal/mol): -1864.823088583
Atomization energy at 298.15 K (kcal/mol): -1876.3736467461
Atomization enthalpy at 298.15 K (kcal/mol): -1887.63492326
Atomization free energy at 298.15 K (kcal/mol): -1729.933753943