Molecule SMILES: CC(=O)C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 3.54747, 1.00656, 0.78883
Dipole moment mu (Debye): 2.4442
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1389.5724
Zero-point vibrational energy (Hartree): 0.123192
Internal energy at 0 K (Hartree): -471.27286
Internal energy at 298.15 K (Hartree): -471.26332
Enthalpy at 298.15 K (Hartree): -471.262376
Free energy at 298.15 K (Hartree): -471.307987
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1570.73032808
Atomization energy at 298.15 K (kcal/mol): -1578.96324616
Atomization enthalpy at 298.15 K (kcal/mol): -1587.853166163
Atomization free energy at 298.15 K (kcal/mol): -1462.3940367751