Molecule SMILES: CC1CC(CC2CC2)C1
Rotational constants A, B, C (GHz): 5.08965, 0.66419, 0.64989
Dipole moment mu (Debye): 0.1523
Isotropic polarizability alpha (Bohr^3): 94.11
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3555
Electronic spatial extent r2 (Bohr^2): 1874.5347
Zero-point vibrational energy (Hartree): 0.229124
Internal energy at 0 K (Hartree): -352.341464
Internal energy at 298.15 K (Hartree): -352.331674
Enthalpy at 298.15 K (Hartree): -352.33073
Free energy at 298.15 K (Hartree): -352.3769
Heat capacity at 298.15 K (cal/mol K): 37.316
Atomization energy at 0 K (kcal/mol): -2331.916315332
Atomization energy at 298.15 K (kcal/mol): -2347.9924684031
Atomization enthalpy at 298.15 K (kcal/mol): -2362.219352451
Atomization free energy at 298.15 K (kcal/mol): -2165.040964435