Molecule SMILES: c1cc2c(nc1)NCC2
Rotational constants A, B, C (GHz): 3.68949, 1.5898, 1.13409
Dipole moment mu (Debye): 2.3728
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1042.3646
Zero-point vibrational energy (Hartree): 0.141279
Internal energy at 0 K (Hartree): -380.948858
Internal energy at 298.15 K (Hartree): -380.94225
Enthalpy at 298.15 K (Hartree): -380.941306
Free energy at 298.15 K (Hartree): -380.979698
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1789.372033932
Atomization energy at 298.15 K (kcal/mol): -1800.3352436711
Atomization enthalpy at 298.15 K (kcal/mol): -1809.818159679
Atomization free energy at 298.15 K (kcal/mol): -1672.4802849211