Molecule SMILES: C1CC2C=CC=CCC12
Rotational constants A, B, C (GHz): 2.43704, 1.78034, 1.36662
Dipole moment mu (Debye): 0.33
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1042.003
Zero-point vibrational energy (Hartree): 0.185868
Internal energy at 0 K (Hartree): -349.956881
Internal energy at 298.15 K (Hartree): -349.949285
Enthalpy at 298.15 K (Hartree): -349.948341
Free energy at 298.15 K (Hartree): -349.98875
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -2091.2722614131
Atomization energy at 298.15 K (kcal/mol): -2105.1709582541
Atomization enthalpy at 298.15 K (kcal/mol): -2117.025858282
Atomization free energy at 298.15 K (kcal/mol): -1948.900509457