Molecule SMILES: CC1=CCCC2CC12
Rotational constants A, B, C (GHz): 2.95063, 2.16263, 1.38434
Dipole moment mu (Debye): 0.2369
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 953.9842
Zero-point vibrational energy (Hartree): 0.179042
Internal energy at 0 K (Hartree): -311.88056
Internal energy at 298.15 K (Hartree): -311.873035
Enthalpy at 298.15 K (Hartree): -311.872091
Free energy at 298.15 K (Hartree): -311.911988
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1947.228197972
Atomization energy at 298.15 K (kcal/mol): -1960.2822676991
Atomization enthalpy at 298.15 K (kcal/mol): -1971.544799231
Atomization free energy at 298.15 K (kcal/mol): -1813.7068329521