Molecule SMILES: CN(C=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.39662, 1.1238, 0.84888
Dipole moment mu (Debye): 3.0571
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1263.6595
Zero-point vibrational energy (Hartree): 0.111576
Internal energy at 0 K (Hartree): -491.162568
Internal energy at 298.15 K (Hartree): -491.153245
Enthalpy at 298.15 K (Hartree): -491.152301
Free energy at 298.15 K (Hartree): -491.198267
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1513.7920439471
Atomization energy at 298.15 K (kcal/mol): -1521.2725787361
Atomization enthalpy at 298.15 K (kcal/mol): -1529.5695027341
Atomization free energy at 298.15 K (kcal/mol): -1412.552251923