Molecule SMILES: CN=CN(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.62469, 1.14498, 0.80116
Dipole moment mu (Debye): 1.9726
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1392.5954
Zero-point vibrational energy (Hartree): 0.135906
Internal energy at 0 K (Hartree): -451.375934
Internal energy at 298.15 K (Hartree): -451.366526
Enthalpy at 298.15 K (Hartree): -451.365582
Free energy at 298.15 K (Hartree): -451.410507
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1623.139252251
Atomization energy at 298.15 K (kcal/mol): -1632.343554263
Atomization enthalpy at 298.15 K (kcal/mol): -1641.826470271
Atomization free energy at 298.15 K (kcal/mol): -1507.717756827