Molecule SMILES: C1NC1C1=NNC=C1
Rotational constants A, B, C (GHz): 6.18332, 1.41195, 1.25178
Dipole moment mu (Debye): 1.0836
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 951.6942
Zero-point vibrational energy (Hartree): 0.122234
Internal energy at 0 K (Hartree): -358.834437
Internal energy at 298.15 K (Hartree): -358.827787
Enthalpy at 298.15 K (Hartree): -358.826843
Free energy at 298.15 K (Hartree): -358.865769
Heat capacity at 298.15 K (cal/mol K): 24.963
Atomization energy at 0 K (kcal/mol): -1472.815706247
Atomization energy at 298.15 K (kcal/mol): -1481.974200102
Atomization enthalpy at 298.15 K (kcal/mol): -1490.271751609
Atomization free energy at 298.15 K (kcal/mol): -1371.737184036