Molecule SMILES: NC1=C(O)C=NOC1=N
Rotational constants A, B, C (GHz): 2.37858, 1.90383, 1.05801
Dipole moment mu (Debye): 3.7972
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1037.1385
Zero-point vibrational energy (Hartree): 0.100982
Internal energy at 0 K (Hartree): -469.991512
Internal energy at 298.15 K (Hartree): -469.983417
Enthalpy at 298.15 K (Hartree): -469.982473
Free energy at 298.15 K (Hartree): -470.023866
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1394.524545862
Atomization energy at 298.15 K (kcal/mol): -1401.887108959
Atomization enthalpy at 298.15 K (kcal/mol): -1409.591036952
Atomization free energy at 298.15 K (kcal/mol): -1297.819133872