Molecule SMILES: c1c2n(nn1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.2457, 1.33382, 1.07063
Dipole moment mu (Debye): 2.8285
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1010.1813
Zero-point vibrational energy (Hartree): 0.092335
Internal energy at 0 K (Hartree): -448.953024
Internal energy at 298.15 K (Hartree): -448.946526
Enthalpy at 298.15 K (Hartree): -448.945582
Free energy at 298.15 K (Hartree): -448.984107
Heat capacity at 298.15 K (cal/mol K): 24.596
Atomization energy at 0 K (kcal/mol): -1358.444660889
Atomization energy at 298.15 K (kcal/mol): -1365.920803115
Atomization enthalpy at 298.15 K (kcal/mol): -1373.031735103
Atomization free energy at 298.15 K (kcal/mol): -1267.5750825991