Molecule SMILES: CC1CC2(CC2(C)C)C1
Rotational constants A, B, C (GHz): 3.09102, 1.0028, 0.93659
Dipole moment mu (Debye): 0.1306
Isotropic polarizability alpha (Bohr^3): 94.19
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1454.2102
Zero-point vibrational energy (Hartree): 0.227264
Internal energy at 0 K (Hartree): -352.348565
Internal energy at 298.15 K (Hartree): -352.338326
Enthalpy at 298.15 K (Hartree): -352.337382
Free energy at 298.15 K (Hartree): -352.383279
Heat capacity at 298.15 K (cal/mol K): 39.558
Atomization energy at 0 K (kcal/mol): -2336.3722567411
Atomization energy at 298.15 K (kcal/mol): -2352.1666582711
Atomization enthalpy at 298.15 K (kcal/mol): -2366.393542319
Atomization free energy at 298.15 K (kcal/mol): -2169.0438443461