Molecule SMILES: CN=CN(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.65199, 1.13437, 0.80297
Dipole moment mu (Debye): 1.4078
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1392.5859
Zero-point vibrational energy (Hartree): 0.135412
Internal energy at 0 K (Hartree): -451.361055
Internal energy at 298.15 K (Hartree): -451.351531
Enthalpy at 298.15 K (Hartree): -451.350587
Free energy at 298.15 K (Hartree): -451.396149
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1613.80254584
Atomization energy at 298.15 K (kcal/mol): -1622.934056808
Atomization enthalpy at 298.15 K (kcal/mol): -1632.416972816
Atomization free energy at 298.15 K (kcal/mol): -1498.707982605