Molecule SMILES: NC1=C(O)NC=NC1=N
Rotational constants A, B, C (GHz): 2.38432, 1.90582, 1.06498
Dipole moment mu (Debye): 3.9143
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1046.6416
Zero-point vibrational energy (Hartree): 0.115809
Internal energy at 0 K (Hartree): -450.16754
Internal energy at 298.15 K (Hartree): -450.159616
Enthalpy at 298.15 K (Hartree): -450.158672
Free energy at 298.15 K (Hartree): -450.200033
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1492.712761619
Atomization energy at 298.15 K (kcal/mol): -1501.071181499
Atomization enthalpy at 298.15 K (kcal/mol): -1509.368105497
Atomization free energy at 298.15 K (kcal/mol): -1389.357009247