Molecule SMILES: c1cnc(=O)c(cn1)N
Rotational constants A, B, C (GHz): 2.77541, 1.7647, 1.07878
Dipole moment mu (Debye): 3.3679
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1361
Electronic spatial extent r2 (Bohr^2): 1026.3812
Zero-point vibrational energy (Hartree): 0.102667
Internal energy at 0 K (Hartree): -432.898499
Internal energy at 298.15 K (Hartree): -432.891155
Enthalpy at 298.15 K (Hartree): -432.89021
Free energy at 298.15 K (Hartree): -432.931146
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1472.833904008
Atomization energy at 298.15 K (kcal/mol): -1480.6683538731
Atomization enthalpy at 298.15 K (kcal/mol): -1488.371654357
Atomization free energy at 298.15 K (kcal/mol): -1376.568375827