Molecule SMILES: c1cn(cc1N)C(=O)N
Rotational constants A, B, C (GHz): 4.265, 1.08482, 0.87063
Dipole moment mu (Debye): 2.5025
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1266.6797
Zero-point vibrational energy (Hartree): 0.126356
Internal energy at 0 K (Hartree): -434.133381
Internal energy at 298.15 K (Hartree): -434.125064
Enthalpy at 298.15 K (Hartree): -434.12412
Free energy at 298.15 K (Hartree): -434.166248
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1619.881853032
Atomization energy at 298.15 K (kcal/mol): -1628.882842128
Atomization enthalpy at 298.15 K (kcal/mol): -1637.772762131
Atomization free energy at 298.15 K (kcal/mol): -1510.383415059