Molecule SMILES: CN=CN(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.66113, 1.13895, 0.80154
Dipole moment mu (Debye): 0.4087
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1373.8584
Zero-point vibrational energy (Hartree): 0.123283
Internal energy at 0 K (Hartree): -471.27216
Internal energy at 298.15 K (Hartree): -471.262778
Enthalpy at 298.15 K (Hartree): -471.261834
Free energy at 298.15 K (Hartree): -471.306936
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1570.29107178
Atomization energy at 298.15 K (kcal/mol): -1578.623136282
Atomization enthalpy at 298.15 K (kcal/mol): -1587.513056285
Atomization free energy at 298.15 K (kcal/mol): -1461.734524816