Molecule SMILES: Cc1c(c(on1)C)N
Rotational constants A, B, C (GHz): 3.37552, 1.95858, 1.2616
Dipole moment mu (Debye): 3.8229
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 951.466
Zero-point vibrational energy (Hartree): 0.129882
Internal energy at 0 K (Hartree): -379.928286
Internal energy at 298.15 K (Hartree): -379.919805
Enthalpy at 298.15 K (Hartree): -379.918861
Free energy at 298.15 K (Hartree): -379.961163
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1543.635116969
Atomization energy at 298.15 K (kcal/mol): -1552.533194589
Atomization enthalpy at 298.15 K (kcal/mol): -1561.423742101
Atomization free energy at 298.15 K (kcal/mol): -1436.892698524