Molecule SMILES: c1c(nc(=O)ncn1)N
Rotational constants A, B, C (GHz): 2.62926, 1.79824, 1.22156
Dipole moment mu (Debye): 6.5774
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 964.9103
Zero-point vibrational energy (Hartree): 0.090906
Internal energy at 0 K (Hartree): -448.958071
Internal energy at 298.15 K (Hartree): -448.950758
Enthalpy at 298.15 K (Hartree): -448.949814
Free energy at 298.15 K (Hartree): -448.989778
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1361.611698812
Atomization energy at 298.15 K (kcal/mol): -1368.576421203
Atomization enthalpy at 298.15 K (kcal/mol): -1375.687353191
Atomization free energy at 298.15 K (kcal/mol): -1271.133686138