Molecule SMILES: NC1=NC(=O)C=NC=N1
Rotational constants A, B, C (GHz): 2.6323, 1.78303, 1.18402
Dipole moment mu (Debye): 4.035
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 978.0443
Zero-point vibrational energy (Hartree): 0.091057
Internal energy at 0 K (Hartree): -448.964421
Internal energy at 298.15 K (Hartree): -448.957084
Enthalpy at 298.15 K (Hartree): -448.95614
Free energy at 298.15 K (Hartree): -448.996237
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1365.596380962
Atomization energy at 298.15 K (kcal/mol): -1372.546043137
Atomization enthalpy at 298.15 K (kcal/mol): -1379.656975125
Atomization free energy at 298.15 K (kcal/mol): -1275.186766769