Molecule SMILES: CC1C2C=CCC=CC12
Rotational constants A, B, C (GHz): 2.35052, 1.603, 1.28736
Dipole moment mu (Debye): 0.05
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1109.4536
Zero-point vibrational energy (Hartree): 0.184463
Internal energy at 0 K (Hartree): -349.953766
Internal energy at 298.15 K (Hartree): -349.945443
Enthalpy at 298.15 K (Hartree): -349.944499
Free energy at 298.15 K (Hartree): -349.986573
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -2089.317570878
Atomization energy at 298.15 K (kcal/mol): -2102.7600686761
Atomization enthalpy at 298.15 K (kcal/mol): -2114.614968704
Atomization free energy at 298.15 K (kcal/mol): -1947.5344223641