Molecule SMILES: CCc1ccnc(n1)C
Rotational constants A, B, C (GHz): 2.87165, 1.26174, 0.93776
Dipole moment mu (Debye): 1.734
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1297.2736
Zero-point vibrational energy (Hartree): 0.160026
Internal energy at 0 K (Hartree): -382.147338
Internal energy at 298.15 K (Hartree): -382.138342
Enthalpy at 298.15 K (Hartree): -382.137398
Free energy at 298.15 K (Hartree): -382.182795
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1913.577400338
Atomization energy at 298.15 K (kcal/mol): -1924.8192240731
Atomization enthalpy at 298.15 K (kcal/mol): -1935.488132091
Atomization free energy at 298.15 K (kcal/mol): -1786.2118986081