Molecule SMILES: NC1=C(N)C=NC(=N)O1
Rotational constants A, B, C (GHz): 3.16295, 1.46956, 1.00893
Dipole moment mu (Debye): 5.5772
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1107.4526
Zero-point vibrational energy (Hartree): 0.114335
Internal energy at 0 K (Hartree): -450.157542
Internal energy at 298.15 K (Hartree): -450.149343
Enthalpy at 298.15 K (Hartree): -450.148398
Free energy at 298.15 K (Hartree): -450.190272
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1486.438926637
Atomization energy at 298.15 K (kcal/mol): -1494.624781542
Atomization enthalpy at 298.15 K (kcal/mol): -1502.921078031
Atomization free energy at 298.15 K (kcal/mol): -1383.231893898