Molecule SMILES: C1C2C1C1C=CC3C2N13
Rotational constants A, B, C (GHz): 2.92153, 2.14409, 1.80492
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 838.8131
Zero-point vibrational energy (Hartree): 0.151736
Internal energy at 0 K (Hartree): -364.770185
Internal energy at 298.15 K (Hartree): -364.764226
Enthalpy at 298.15 K (Hartree): -364.763282
Free energy at 298.15 K (Hartree): -364.800071
Heat capacity at 298.15 K (cal/mol K): 26.212
Atomization energy at 0 K (kcal/mol): -1825.8572897191
Atomization energy at 298.15 K (kcal/mol): -1838.1169330521
Atomization enthalpy at 298.15 K (kcal/mol): -1848.192845065
Atomization free energy at 298.15 K (kcal/mol): -1701.9895231551