Molecule SMILES: CN(C=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.35395, 1.11754, 0.85845
Dipole moment mu (Debye): 4.295
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1279.8179
Zero-point vibrational energy (Hartree): 0.123911
Internal energy at 0 K (Hartree): -471.258163
Internal energy at 298.15 K (Hartree): -471.248854
Enthalpy at 298.15 K (Hartree): -471.24791
Free energy at 298.15 K (Hartree): -471.293011
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1561.5078283071
Atomization energy at 298.15 K (kcal/mol): -1569.885700966
Atomization enthalpy at 298.15 K (kcal/mol): -1578.775620969
Atomization free energy at 298.15 K (kcal/mol): -1452.996461991