Molecule SMILES: CC(=N)OC1=NOC=N1
Rotational constants A, B, C (GHz): 4.97122, 1.02454, 0.98299
Dipole moment mu (Debye): 2.2485
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1202.8541
Zero-point vibrational energy (Hartree): 0.100653
Internal energy at 0 K (Hartree): -470.004029
Internal energy at 298.15 K (Hartree): -469.996107
Enthalpy at 298.15 K (Hartree): -469.995163
Free energy at 298.15 K (Hartree): -470.037782
Heat capacity at 298.15 K (cal/mol K): 27.608
Atomization energy at 0 K (kcal/mol): -1402.379076015
Atomization energy at 298.15 K (kcal/mol): -1409.850198169
Atomization enthalpy at 298.15 K (kcal/mol): -1417.554126162
Atomization free energy at 298.15 K (kcal/mol): -1306.551549116