Molecule SMILES: CCN(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 1.90892, 1.74067, 0.97182
Dipole moment mu (Debye): 3.0796
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1200.3809
Zero-point vibrational energy (Hartree): 0.14786
Internal energy at 0 K (Hartree): -472.494445
Internal energy at 298.15 K (Hartree): -472.484717
Enthalpy at 298.15 K (Hartree): -472.483773
Free energy at 298.15 K (Hartree): -472.529384
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -1709.434289931
Atomization energy at 298.15 K (kcal/mol): -1719.326341807
Atomization enthalpy at 298.15 K (kcal/mol): -1729.40225382
Atomization free energy at 298.15 K (kcal/mol): -1587.609065162