Molecule SMILES: OC1=CNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.21553, 1.41745, 0.98379
Dipole moment mu (Debye): 3.3142
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1097.7323
Zero-point vibrational energy (Hartree): 0.103146
Internal energy at 0 K (Hartree): -470.067598
Internal energy at 298.15 K (Hartree): -470.059901
Enthalpy at 298.15 K (Hartree): -470.058957
Free energy at 298.15 K (Hartree): -470.099745
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1442.269195636
Atomization energy at 298.15 K (kcal/mol): -1449.8815073151
Atomization enthalpy at 298.15 K (kcal/mol): -1457.5854353081
Atomization free energy at 298.15 K (kcal/mol): -1345.433889283