Molecule SMILES: c1c2n(cn1)C(=O)CN2
Rotational constants A, B, C (GHz): 3.25729, 1.77294, 1.15872
Dipole moment mu (Debye): 3.8871
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 965.9137
Zero-point vibrational energy (Hartree): 0.104613
Internal energy at 0 K (Hartree): -432.923379
Internal energy at 298.15 K (Hartree): -432.916811
Enthalpy at 298.15 K (Hartree): -432.915867
Free energy at 298.15 K (Hartree): -432.954465
Heat capacity at 298.15 K (cal/mol K): 25.294
Atomization energy at 0 K (kcal/mol): -1488.4463279281
Atomization energy at 298.15 K (kcal/mol): -1496.7677247771
Atomization enthalpy at 298.15 K (kcal/mol): -1504.47165277
Atomization free energy at 298.15 K (kcal/mol): -1391.2012581981