Molecule SMILES: CN(C(=O)C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.97777, 1.26853, 0.89455
Dipole moment mu (Debye): 1.3536
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1203.7393
Zero-point vibrational energy (Hartree): 0.110893
Internal energy at 0 K (Hartree): -491.150339
Internal energy at 298.15 K (Hartree): -491.140954
Enthalpy at 298.15 K (Hartree): -491.14001
Free energy at 298.15 K (Hartree): -491.186716
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1506.118236386
Atomization energy at 298.15 K (kcal/mol): -1513.559865617
Atomization enthalpy at 298.15 K (kcal/mol): -1521.856789615
Atomization free energy at 298.15 K (kcal/mol): -1405.303895464