Molecule SMILES: N=C1N=CON=NC1=O
Rotational constants A, B, C (GHz): 2.03956, 1.11839, 1.09931
Dipole moment mu (Debye): 3.2532
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1174.3576
Zero-point vibrational energy (Hartree): 0.062519
Internal energy at 0 K (Hartree): -484.934899
Internal energy at 298.15 K (Hartree): -484.925454
Enthalpy at 298.15 K (Hartree): -484.92451
Free energy at 298.15 K (Hartree): -484.974639
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1210.737827415
Atomization energy at 298.15 K (kcal/mol): -1214.586967621
Atomization enthalpy at 298.15 K (kcal/mol): -1220.511907599
Atomization free energy at 298.15 K (kcal/mol): -1138.415532638