Molecule SMILES: c1cnc-2c[nH]nnc12
Rotational constants A, B, C (GHz): 4.07498, 1.73537, 1.21707
Dipole moment mu (Debye): 3.0119
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 915.1867
Zero-point vibrational energy (Hartree): 0.093619
Internal energy at 0 K (Hartree): -411.792777
Internal energy at 298.15 K (Hartree): -411.78699
Enthalpy at 298.15 K (Hartree): -411.786046
Free energy at 298.15 K (Hartree): -411.822832
Heat capacity at 298.15 K (cal/mol K): 23.251
Atomization energy at 0 K (kcal/mol): -1394.564078929
Atomization energy at 298.15 K (kcal/mol): -1402.487007563
Atomization enthalpy at 298.15 K (kcal/mol): -1409.597939551
Atomization free energy at 298.15 K (kcal/mol): -1303.305445059