Molecule SMILES: Cc1c2c(on1)C=CC2
Rotational constants A, B, C (GHz): 3.36194, 1.56883, 1.08401
Dipole moment mu (Debye): 3.7097
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1072.1285
Zero-point vibrational energy (Hartree): 0.125673
Internal energy at 0 K (Hartree): -400.757441
Internal energy at 298.15 K (Hartree): -400.750234
Enthalpy at 298.15 K (Hartree): -400.74929
Free energy at 298.15 K (Hartree): -400.789024
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1681.527082174
Atomization energy at 298.15 K (kcal/mol): -1691.225861278
Atomization enthalpy at 298.15 K (kcal/mol): -1700.115781281
Atomization free energy at 298.15 K (kcal/mol): -1571.839136483