Molecule SMILES: Cc1cnc(nc1)C
Rotational constants A, B, C (GHz): 5.7343, 1.52051, 1.21995
Dipole moment mu (Debye): 2.0337
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 991.6866
Zero-point vibrational energy (Hartree): 0.131169
Internal energy at 0 K (Hartree): -342.855663
Internal energy at 298.15 K (Hartree): -342.847735
Enthalpy at 298.15 K (Hartree): -342.846791
Free energy at 298.15 K (Hartree): -342.891086
Heat capacity at 298.15 K (cal/mol K): 27.435
Atomization energy at 0 K (kcal/mol): -1634.739383625
Atomization energy at 298.15 K (kcal/mol): -1643.985101231
Atomization enthalpy at 298.15 K (kcal/mol): -1652.875648743
Atomization free energy at 298.15 K (kcal/mol): -1529.850626766