Molecule SMILES: Cc1ccnc(c1)C
Rotational constants A, B, C (GHz): 3.80438, 1.76944, 1.22604
Dipole moment mu (Debye): 2.187
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 994.1025
Zero-point vibrational energy (Hartree): 0.143085
Internal energy at 0 K (Hartree): -326.803951
Internal energy at 298.15 K (Hartree): -326.796023
Enthalpy at 298.15 K (Hartree): -326.795079
Free energy at 298.15 K (Hartree): -326.837712
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1750.893809561
Atomization energy at 298.15 K (kcal/mol): -1761.0287074201
Atomization enthalpy at 298.15 K (kcal/mol): -1770.512250937
Atomization free energy at 298.15 K (kcal/mol): -1638.5847587771