Molecule SMILES: OC1=CNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.16316, 1.43533, 0.98732
Dipole moment mu (Debye): 5.9445
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1095.2685
Zero-point vibrational energy (Hartree): 0.102794
Internal energy at 0 K (Hartree): -470.057643
Internal energy at 298.15 K (Hartree): -470.049805
Enthalpy at 298.15 K (Hartree): -470.048861
Free energy at 298.15 K (Hartree): -470.089885
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1436.022343541
Atomization energy at 298.15 K (kcal/mol): -1443.546176451
Atomization enthalpy at 298.15 K (kcal/mol): -1451.250104444
Atomization free energy at 298.15 K (kcal/mol): -1339.246650543