Molecule SMILES: CN(C=O)C(=O)CN
Rotational constants A, B, C (GHz): 4.69831, 1.21543, 0.98228
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1137.9886
Zero-point vibrational energy (Hartree): 0.129681
Internal energy at 0 K (Hartree): -417.102972
Internal energy at 298.15 K (Hartree): -417.093807
Enthalpy at 298.15 K (Hartree): -417.092863
Free energy at 298.15 K (Hartree): -417.13767
Heat capacity at 298.15 K (cal/mol K): 30.935
Atomization energy at 0 K (kcal/mol): -1516.5763013801
Atomization energy at 298.15 K (kcal/mol): -1525.044535335
Atomization enthalpy at 298.15 K (kcal/mol): -1533.935082847
Atomization free energy at 298.15 K (kcal/mol): -1410.720553152