Molecule SMILES: C(CC(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 5.33604, 0.92084, 0.83379
Dipole moment mu (Debye): 2.1282
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1324.5324
Zero-point vibrational energy (Hartree): 0.129416
Internal energy at 0 K (Hartree): -417.134409
Internal energy at 298.15 K (Hartree): -417.125051
Enthalpy at 298.15 K (Hartree): -417.124107
Free energy at 298.15 K (Hartree): -417.169924
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1536.3033018131
Atomization energy at 298.15 K (kcal/mol): -1544.650426531
Atomization enthalpy at 298.15 K (kcal/mol): -1553.540974043
Atomization free energy at 298.15 K (kcal/mol): -1430.960228438