Molecule SMILES: Cn1c(nc(n1)C=O)N
Rotational constants A, B, C (GHz): 3.75159, 1.15149, 0.88717
Dipole moment mu (Debye): 6.719
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1239.7676
Zero-point vibrational energy (Hartree): 0.11357
Internal energy at 0 K (Hartree): -450.163795
Internal energy at 298.15 K (Hartree): -450.155264
Enthalpy at 298.15 K (Hartree): -450.15432
Free energy at 298.15 K (Hartree): -450.197327
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1490.362740414
Atomization energy at 298.15 K (kcal/mol): -1498.340262331
Atomization enthalpy at 298.15 K (kcal/mol): -1506.637186329
Atomization free energy at 298.15 K (kcal/mol): -1387.658969893