Molecule SMILES: c1cn(nc1N)C(=O)N
Rotational constants A, B, C (GHz): 4.13147, 1.17135, 0.91356
Dipole moment mu (Debye): 3.1994
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1197.5027
Zero-point vibrational energy (Hartree): 0.114684
Internal energy at 0 K (Hartree): -450.192838
Internal energy at 298.15 K (Hartree): -450.184545
Enthalpy at 298.15 K (Hartree): -450.1836
Free energy at 298.15 K (Hartree): -450.225863
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1508.587484301
Atomization energy at 298.15 K (kcal/mol): -1516.71435336
Atomization enthalpy at 298.15 K (kcal/mol): -1525.010649849
Atomization free energy at 298.15 K (kcal/mol): -1405.565566717