Molecule SMILES: CC1=Cc2c(con2)C1
Rotational constants A, B, C (GHz): 5.01858, 1.20882, 0.986
Dipole moment mu (Debye): 4.2863
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1156.9251
Zero-point vibrational energy (Hartree): 0.125889
Internal energy at 0 K (Hartree): -400.759054
Internal energy at 298.15 K (Hartree): -400.75193
Enthalpy at 298.15 K (Hartree): -400.750985
Free energy at 298.15 K (Hartree): -400.790511
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1682.539254191
Atomization energy at 298.15 K (kcal/mol): -1692.2901165421
Atomization enthalpy at 298.15 K (kcal/mol): -1701.179409036
Atomization free energy at 298.15 K (kcal/mol): -1572.772242366