Molecule SMILES: NC(=O)N1N=COC1=N
Rotational constants A, B, C (GHz): 2.97549, 1.64071, 1.05775
Dipole moment mu (Debye): 4.9874
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1026.0062
Zero-point vibrational energy (Hartree): 0.089752
Internal energy at 0 K (Hartree): -486.102182
Internal energy at 298.15 K (Hartree): -486.094255
Enthalpy at 298.15 K (Hartree): -486.093311
Free energy at 298.15 K (Hartree): -486.1353
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1315.366795548
Atomization energy at 298.15 K (kcal/mol): -1321.945599904
Atomization enthalpy at 298.15 K (kcal/mol): -1329.056531892
Atomization free energy at 298.15 K (kcal/mol): -1225.518174401