Molecule SMILES: c1cnc-2[nH]cncc12
Rotational constants A, B, C (GHz): 4.04655, 1.71711, 1.20555
Dipole moment mu (Debye): 1.87
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 937.5581
Zero-point vibrational energy (Hartree): 0.106616
Internal energy at 0 K (Hartree): -395.799067
Internal energy at 298.15 K (Hartree): -395.793221
Enthalpy at 298.15 K (Hartree): -395.792277
Free energy at 298.15 K (Hartree): -395.82914
Heat capacity at 298.15 K (cal/mol K): 23.719
Atomization energy at 0 K (kcal/mol): -1547.115281883
Atomization energy at 298.15 K (kcal/mol): -1555.8903677391
Atomization enthalpy at 298.15 K (kcal/mol): -1563.594295732
Atomization free energy at 298.15 K (kcal/mol): -1449.490569208