Molecule SMILES: CCC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.01728, 1.21722, 0.96564
Dipole moment mu (Debye): 0.2636
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1322.2843
Zero-point vibrational energy (Hartree): 0.207596
Internal energy at 0 K (Hartree): -351.165233
Internal energy at 298.15 K (Hartree): -351.15647
Enthalpy at 298.15 K (Hartree): -351.155526
Free energy at 298.15 K (Hartree): -351.198689
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -2221.672396667
Atomization energy at 298.15 K (kcal/mol): -2236.6158959931
Atomization enthalpy at 298.15 K (kcal/mol): -2249.656788031
Atomization free energy at 298.15 K (kcal/mol): -2066.9255397221