Molecule SMILES: Cc1cncc(n1)C
Rotational constants A, B, C (GHz): 3.61887, 1.92683, 1.2772
Dipole moment mu (Debye): 0.7892
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 949.4839
Zero-point vibrational energy (Hartree): 0.131177
Internal energy at 0 K (Hartree): -342.850759
Internal energy at 298.15 K (Hartree): -342.842997
Enthalpy at 298.15 K (Hartree): -342.842053
Free energy at 298.15 K (Hartree): -342.88381
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1631.662079489
Atomization energy at 298.15 K (kcal/mol): -1641.0119635891
Atomization enthalpy at 298.15 K (kcal/mol): -1649.902511101
Atomization free energy at 298.15 K (kcal/mol): -1525.284871282