Molecule SMILES: c1cnc(cnc1=O)N
Rotational constants A, B, C (GHz): 3.19903, 1.44544, 1.1002
Dipole moment mu (Debye): 5.0082
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1052.2386
Zero-point vibrational energy (Hartree): 0.102333
Internal energy at 0 K (Hartree): -432.90251
Internal energy at 298.15 K (Hartree): -432.894995
Enthalpy at 298.15 K (Hartree): -432.894051
Free energy at 298.15 K (Hartree): -432.934498
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1475.350842607
Atomization energy at 298.15 K (kcal/mol): -1483.077988433
Atomization enthalpy at 298.15 K (kcal/mol): -1490.781916426
Atomization free energy at 298.15 K (kcal/mol): -1378.671785995