Molecule SMILES: Cn1cnc(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.35821, 1.1136, 0.89196
Dipole moment mu (Debye): 5.1441
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1242.8464
Zero-point vibrational energy (Hartree): 0.114236
Internal energy at 0 K (Hartree): -450.187655
Internal energy at 298.15 K (Hartree): -450.179164
Enthalpy at 298.15 K (Hartree): -450.178219
Free energy at 298.15 K (Hartree): -450.221492
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1505.335105154
Atomization energy at 298.15 K (kcal/mol): -1513.337727431
Atomization enthalpy at 298.15 K (kcal/mol): -1521.63402392
Atomization free energy at 298.15 K (kcal/mol): -1402.822724878