Molecule SMILES: CN(CC=O)C(=O)N
Rotational constants A, B, C (GHz): 3.97309, 1.22286, 1.01082
Dipole moment mu (Debye): 4.2698
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1126.1477
Zero-point vibrational energy (Hartree): 0.128749
Internal energy at 0 K (Hartree): -417.098122
Internal energy at 298.15 K (Hartree): -417.08893
Enthalpy at 298.15 K (Hartree): -417.087985
Free energy at 298.15 K (Hartree): -417.133104
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1513.53288273
Atomization energy at 298.15 K (kcal/mol): -1521.984173942
Atomization enthalpy at 298.15 K (kcal/mol): -1530.874093945
Atomization free energy at 298.15 K (kcal/mol): -1407.855347058