Molecule SMILES: Cc1cc2n(c1)C=CC2
Rotational constants A, B, C (GHz): 4.94975, 1.22706, 0.99538
Dipole moment mu (Debye): 1.2828
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1190.399
Zero-point vibrational energy (Hartree): 0.149611
Internal energy at 0 K (Hartree): -364.863747
Internal energy at 298.15 K (Hartree): -364.85612
Enthalpy at 298.15 K (Hartree): -364.855175
Free energy at 298.15 K (Hartree): -364.895762
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1884.568286777
Atomization energy at 298.15 K (kcal/mol): -1895.781245098
Atomization enthalpy at 298.15 K (kcal/mol): -1905.856529602
Atomization free energy at 298.15 K (kcal/mol): -1762.036486874