Molecule SMILES: C1CC11CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.21566, 1.40517, 1.30475
Dipole moment mu (Debye): 0.1292
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 1107.1291
Zero-point vibrational energy (Hartree): 0.209501
Internal energy at 0 K (Hartree): -351.145539
Internal energy at 298.15 K (Hartree): -351.138084
Enthalpy at 298.15 K (Hartree): -351.13714
Free energy at 298.15 K (Hartree): -351.177046
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -2209.314234421
Atomization energy at 298.15 K (kcal/mol): -2225.0785155191
Atomization enthalpy at 298.15 K (kcal/mol): -2238.119407557
Atomization free energy at 298.15 K (kcal/mol): -2053.3443624351