Molecule SMILES: CN1C=NC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.34122, 1.45424, 1.01967
Dipole moment mu (Debye): 4.2408
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1095.2841
Zero-point vibrational energy (Hartree): 0.115456
Internal energy at 0 K (Hartree): -450.198337
Internal energy at 298.15 K (Hartree): -450.190583
Enthalpy at 298.15 K (Hartree): -450.189638
Free energy at 298.15 K (Hartree): -450.230899
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1512.038156292
Atomization energy at 298.15 K (kcal/mol): -1520.503252702
Atomization enthalpy at 298.15 K (kcal/mol): -1528.799549191
Atomization free energy at 298.15 K (kcal/mol): -1408.725702041