Molecule SMILES: CCC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.36219, 1.09349, 0.98592
Dipole moment mu (Debye): 0.0861
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3508
Electronic spatial extent r2 (Bohr^2): 1358.9496
Zero-point vibrational energy (Hartree): 0.232216
Internal energy at 0 K (Hartree): -352.365832
Internal energy at 298.15 K (Hartree): -352.357279
Enthalpy at 298.15 K (Hartree): -352.356334
Free energy at 298.15 K (Hartree): -352.398799
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -2347.2074546441
Atomization energy at 298.15 K (kcal/mol): -2364.0598363481
Atomization enthalpy at 298.15 K (kcal/mol): -2378.286092887
Atomization free energy at 298.15 K (kcal/mol): -2178.7827840261