Molecule SMILES: CC1CC(C1)C1(C)CC1
Rotational constants A, B, C (GHz): 3.67413, 0.92383, 0.90743
Dipole moment mu (Debye): 0.1261
Isotropic polarizability alpha (Bohr^3): 93.01
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1478.9645
Zero-point vibrational energy (Hartree): 0.228758
Internal energy at 0 K (Hartree): -352.341508
Internal energy at 298.15 K (Hartree): -352.331768
Enthalpy at 298.15 K (Hartree): -352.330823
Free energy at 298.15 K (Hartree): -352.375905
Heat capacity at 298.15 K (cal/mol K): 38.171
Atomization energy at 0 K (kcal/mol): -2331.943925728
Atomization energy at 298.15 K (kcal/mol): -2348.0514542491
Atomization enthalpy at 298.15 K (kcal/mol): -2362.277710788
Atomization free energy at 298.15 K (kcal/mol): -2164.41659298