Molecule SMILES: CCc1cnc(nc1)C
Rotational constants A, B, C (GHz): 4.57789, 0.9776, 0.87172
Dipole moment mu (Debye): 2.0698
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1396.4755
Zero-point vibrational energy (Hartree): 0.160005
Internal energy at 0 K (Hartree): -382.143492
Internal energy at 298.15 K (Hartree): -382.134459
Enthalpy at 298.15 K (Hartree): -382.133515
Free energy at 298.15 K (Hartree): -382.179172
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1911.164000724
Atomization energy at 298.15 K (kcal/mol): -1922.3826066261
Atomization enthalpy at 298.15 K (kcal/mol): -1933.051514644
Atomization free energy at 298.15 K (kcal/mol): -1783.938433501