Molecule SMILES: CN(CC(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 2.71799, 1.21229, 0.94094
Dipole moment mu (Debye): 4.0722
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1248.5775
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -472.476644
Internal energy at 298.15 K (Hartree): -472.4668
Enthalpy at 298.15 K (Hartree): -472.465856
Free energy at 298.15 K (Hartree): -472.511906
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -1698.2640022221
Atomization energy at 298.15 K (kcal/mol): -1708.083263054
Atomization enthalpy at 298.15 K (kcal/mol): -1718.159175067
Atomization free energy at 298.15 K (kcal/mol): -1576.64146286