Molecule SMILES: CC12C3CC1(C)CC23
Rotational constants A, B, C (GHz): 2.74579, 2.29017, 1.89943
Dipole moment mu (Debye): 0.4822
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 857.0734
Zero-point vibrational energy (Hartree): 0.177222
Internal energy at 0 K (Hartree): -311.83396
Internal energy at 298.15 K (Hartree): -311.826299
Enthalpy at 298.15 K (Hartree): -311.825355
Free energy at 298.15 K (Hartree): -311.865201
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1917.986278572
Atomization energy at 298.15 K (kcal/mol): -1930.9550070751
Atomization enthalpy at 298.15 K (kcal/mol): -1942.217538607
Atomization free energy at 298.15 K (kcal/mol): -1784.3475693691