Molecule SMILES: C(=O)n1c(nc(n1)N)N
Rotational constants A, B, C (GHz): 2.62764, 1.49069, 0.95302
Dipole moment mu (Debye): 4.6324
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1140.8267
Zero-point vibrational energy (Hartree): 0.102907
Internal energy at 0 K (Hartree): -466.231842
Internal energy at 298.15 K (Hartree): -466.223796
Enthalpy at 298.15 K (Hartree): -466.222852
Free energy at 298.15 K (Hartree): -466.264328
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1384.458673993
Atomization energy at 298.15 K (kcal/mol): -1391.851357522
Atomization enthalpy at 298.15 K (kcal/mol): -1399.555285515
Atomization free energy at 298.15 K (kcal/mol): -1287.475903025