Molecule SMILES: OC1=CNC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.13732, 1.44178, 0.98782
Dipole moment mu (Debye): 5.859
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1096.4273
Zero-point vibrational energy (Hartree): 0.1026
Internal energy at 0 K (Hartree): -470.055497
Internal energy at 298.15 K (Hartree): -470.04757
Enthalpy at 298.15 K (Hartree): -470.046626
Free energy at 298.15 K (Hartree): -470.087892
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1434.675709227
Atomization energy at 298.15 K (kcal/mol): -1442.1436938361
Atomization enthalpy at 298.15 K (kcal/mol): -1449.847621829
Atomization free energy at 298.15 K (kcal/mol): -1337.996025106