Molecule SMILES: Cn1c(=O)nc(cn1)N
Rotational constants A, B, C (GHz): 3.35941, 1.46121, 1.02498
Dipole moment mu (Debye): 5.0221
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1099.6848
Zero-point vibrational energy (Hartree): 0.11388
Internal energy at 0 K (Hartree): -450.174273
Internal energy at 298.15 K (Hartree): -450.16606
Enthalpy at 298.15 K (Hartree): -450.165116
Free energy at 298.15 K (Hartree): -450.20707
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1496.937779716
Atomization energy at 298.15 K (kcal/mol): -1505.114849495
Atomization enthalpy at 298.15 K (kcal/mol): -1513.411773493
Atomization free energy at 298.15 K (kcal/mol): -1393.77279008