Molecule SMILES: C1C2C=C3C=C1C1C2C31
Rotational constants A, B, C (GHz): 3.57012, 1.67439, 1.41528
Dipole moment mu (Debye): 0.9579
Isotropic polarizability alpha (Bohr^3): 92.08
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1447
Electronic spatial extent r2 (Bohr^2): 945.9165
Zero-point vibrational energy (Hartree): 0.137492
Internal energy at 0 K (Hartree): -347.495297
Internal energy at 298.15 K (Hartree): -347.488724
Enthalpy at 298.15 K (Hartree): -347.48778
Free energy at 298.15 K (Hartree): -347.525838
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1802.309386985
Atomization energy at 298.15 K (kcal/mol): -1813.2958145571
Atomization enthalpy at 298.15 K (kcal/mol): -1822.778730565
Atomization free energy at 298.15 K (kcal/mol): -1685.8462266211