Molecule SMILES: C1C2C=CCC=CC12
Rotational constants A, B, C (GHz): 3.11231, 2.28855, 1.45322
Dipole moment mu (Debye): 0.0926
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 887.9802
Zero-point vibrational energy (Hartree): 0.156537
Internal energy at 0 K (Hartree): -310.663317
Internal energy at 298.15 K (Hartree): -310.656505
Enthalpy at 298.15 K (Hartree): -310.655561
Free energy at 298.15 K (Hartree): -310.694267
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1811.248880199
Atomization energy at 298.15 K (kcal/mol): -1822.973258355
Atomization enthalpy at 298.15 K (kcal/mol): -1833.049797877
Atomization free energy at 298.15 K (kcal/mol): -1690.7985276491