Molecule SMILES: C1CC2C=CCC=CC12
Rotational constants A, B, C (GHz): 2.66291, 1.58082, 1.12061
Dipole moment mu (Debye): 0.0376
Isotropic polarizability alpha (Bohr^3): 90.83
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1147.6174
Zero-point vibrational energy (Hartree): 0.18555
Internal energy at 0 K (Hartree): -349.950597
Internal energy at 298.15 K (Hartree): -349.942838
Enthalpy at 298.15 K (Hartree): -349.941893
Free energy at 298.15 K (Hartree): -349.983027
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -2087.3289948571
Atomization energy at 298.15 K (kcal/mol): -2101.1254077311
Atomization enthalpy at 298.15 K (kcal/mol): -2112.97968025
Atomization free energy at 298.15 K (kcal/mol): -1945.3092754501