Molecule SMILES: CCN(C)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 2.79309, 1.15502, 0.88423
Dipole moment mu (Debye): 0.8701
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1358.559
Zero-point vibrational energy (Hartree): 0.170491
Internal energy at 0 K (Hartree): -436.504165
Internal energy at 298.15 K (Hartree): -436.493764
Enthalpy at 298.15 K (Hartree): -436.49282
Free energy at 298.15 K (Hartree): -436.540405
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -1851.86691026
Atomization energy at 298.15 K (kcal/mol): -1863.114381576
Atomization enthalpy at 298.15 K (kcal/mol): -1874.376285599
Atomization free energy at 298.15 K (kcal/mol): -1717.7431366