Molecule SMILES: CC(=O)N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.16944, 1.55454, 1.04697
Dipole moment mu (Debye): 2.0771
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1148.714
Zero-point vibrational energy (Hartree): 0.122842
Internal energy at 0 K (Hartree): -471.256191
Internal energy at 298.15 K (Hartree): -471.246758
Enthalpy at 298.15 K (Hartree): -471.245814
Free energy at 298.15 K (Hartree): -471.291027
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1560.2703805591
Atomization energy at 298.15 K (kcal/mol): -1568.570442102
Atomization enthalpy at 298.15 K (kcal/mol): -1577.460362105
Atomization free energy at 298.15 K (kcal/mol): -1451.751484135