Molecule SMILES: c1c(=O)cnc(cn1)N
Rotational constants A, B, C (GHz): 3.50737, 1.35637, 0.98037
Dipole moment mu (Debye): 5.3159
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1324
Electronic spatial extent r2 (Bohr^2): 1114.2001
Zero-point vibrational energy (Hartree): 0.101836
Internal energy at 0 K (Hartree): -432.887014
Internal energy at 298.15 K (Hartree): -432.879249
Enthalpy at 298.15 K (Hartree): -432.878304
Free energy at 298.15 K (Hartree): -432.920167
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1465.626963143
Atomization energy at 298.15 K (kcal/mol): -1473.1972317191
Atomization enthalpy at 298.15 K (kcal/mol): -1480.900532203
Atomization free energy at 298.15 K (kcal/mol): -1369.678954516