Molecule SMILES: c1nc2n(n1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.16444, 1.37349, 1.09245
Dipole moment mu (Debye): 0.4855
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 996.0947
Zero-point vibrational energy (Hartree): 0.093135
Internal energy at 0 K (Hartree): -448.983421
Internal energy at 298.15 K (Hartree): -448.976968
Enthalpy at 298.15 K (Hartree): -448.976024
Free energy at 298.15 K (Hartree): -449.014535
Heat capacity at 298.15 K (cal/mol K): 24.218
Atomization energy at 0 K (kcal/mol): -1377.519051962
Atomization energy at 298.15 K (kcal/mol): -1385.023432093
Atomization enthalpy at 298.15 K (kcal/mol): -1392.134364081
Atomization free energy at 298.15 K (kcal/mol): -1286.6689264511