Molecule SMILES: CC1CCC2(C)CC2C1
Rotational constants A, B, C (GHz): 3.08291, 1.16937, 1.00977
Dipole moment mu (Debye): 0.1868
Isotropic polarizability alpha (Bohr^3): 92.46
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1338.3636
Zero-point vibrational energy (Hartree): 0.230671
Internal energy at 0 K (Hartree): -352.375682
Internal energy at 298.15 K (Hartree): -352.366552
Enthalpy at 298.15 K (Hartree): -352.365608
Free energy at 298.15 K (Hartree): -352.408757
Heat capacity at 298.15 K (cal/mol K): 36.997
Atomization energy at 0 K (kcal/mol): -2353.388418294
Atomization energy at 298.15 K (kcal/mol): -2369.8787273051
Atomization enthalpy at 298.15 K (kcal/mol): -2384.105611353
Atomization free energy at 298.15 K (kcal/mol): -2185.031518648