Molecule SMILES: CN1C=NN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.69156, 1.29542, 0.9647
Dipole moment mu (Debye): 4.3945
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1151.8951
Zero-point vibrational energy (Hartree): 0.113314
Internal energy at 0 K (Hartree): -450.153114
Internal energy at 298.15 K (Hartree): -450.144755
Enthalpy at 298.15 K (Hartree): -450.143811
Free energy at 298.15 K (Hartree): -450.186835
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1483.660316785
Atomization energy at 298.15 K (kcal/mol): -1491.74577025
Atomization enthalpy at 298.15 K (kcal/mol): -1500.042694248
Atomization free energy at 298.15 K (kcal/mol): -1381.075145465