Molecule SMILES: CC1C=CC2=CNC=C12
Rotational constants A, B, C (GHz): 3.17715, 1.5823, 1.11969
Dipole moment mu (Debye): 1.7637
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1083.0512
Zero-point vibrational energy (Hartree): 0.150717
Internal energy at 0 K (Hartree): -364.859316
Internal energy at 298.15 K (Hartree): -364.851919
Enthalpy at 298.15 K (Hartree): -364.850974
Free energy at 298.15 K (Hartree): -364.890818
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1881.787794398
Atomization energy at 298.15 K (kcal/mol): -1893.1450797891
Atomization enthalpy at 298.15 K (kcal/mol): -1903.220364293
Atomization free energy at 298.15 K (kcal/mol): -1758.9340823781