Molecule SMILES: c1cnc(=O)cc(n1)N
Rotational constants A, B, C (GHz): 2.6504, 1.66025, 1.09736
Dipole moment mu (Debye): 4.9096
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1041.8851
Zero-point vibrational energy (Hartree): 0.102187
Internal energy at 0 K (Hartree): -432.893625
Internal energy at 298.15 K (Hartree): -432.886176
Enthalpy at 298.15 K (Hartree): -432.885232
Free energy at 298.15 K (Hartree): -432.92557
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1469.775425142
Atomization energy at 298.15 K (kcal/mol): -1477.543986562
Atomization enthalpy at 298.15 K (kcal/mol): -1485.247914555
Atomization free energy at 298.15 K (kcal/mol): -1373.069385643