Molecule SMILES: c1c(nc(o1)C(=O)N)N
Rotational constants A, B, C (GHz): 4.33936, 1.10834, 0.88368
Dipole moment mu (Debye): 4.706
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1224.3804
Zero-point vibrational energy (Hartree): 0.101666
Internal energy at 0 K (Hartree): -470.064031
Internal energy at 298.15 K (Hartree): -470.055569
Enthalpy at 298.15 K (Hartree): -470.054625
Free energy at 298.15 K (Hartree): -470.097521
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1440.030871033
Atomization energy at 298.15 K (kcal/mol): -1447.163138327
Atomization enthalpy at 298.15 K (kcal/mol): -1454.86706632
Atomization free energy at 298.15 K (kcal/mol): -1344.038309267