Molecule SMILES: c1[nH]c(nc(=O)n1)N
Rotational constants A, B, C (GHz): 4.04719, 2.03472, 1.35594
Dipole moment mu (Debye): 8.9868
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 820.7026
Zero-point vibrational energy (Hartree): 0.086555
Internal energy at 0 K (Hartree): -410.903012
Internal energy at 298.15 K (Hartree): -410.896395
Enthalpy at 298.15 K (Hartree): -410.89545
Free energy at 298.15 K (Hartree): -410.934076
Heat capacity at 298.15 K (cal/mol K): 24.472
Atomization energy at 0 K (kcal/mol): -1230.909731729
Atomization energy at 298.15 K (kcal/mol): -1237.422020131
Atomization enthalpy at 298.15 K (kcal/mol): -1243.939956114
Atomization free energy at 298.15 K (kcal/mol): -1149.155349173