Molecule SMILES: N=C1NC(C=O)=NC=C1
Rotational constants A, B, C (GHz): 3.01218, 1.42245, 0.96618
Dipole moment mu (Debye): 2.5864
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1316
Electronic spatial extent r2 (Bohr^2): 1125.92
Zero-point vibrational energy (Hartree): 0.103497
Internal energy at 0 K (Hartree): -432.922546
Internal energy at 298.15 K (Hartree): -432.915359
Enthalpy at 298.15 K (Hartree): -432.914415
Free energy at 298.15 K (Hartree): -432.95448
Heat capacity at 298.15 K (cal/mol K): 26.878
Atomization energy at 0 K (kcal/mol): -1487.923612931
Atomization energy at 298.15 K (kcal/mol): -1495.856581709
Atomization enthalpy at 298.15 K (kcal/mol): -1503.560509702
Atomization free energy at 298.15 K (kcal/mol): -1391.210670833