Molecule SMILES: CC1CC2C3CC3CC12
Rotational constants A, B, C (GHz): 2.62702, 1.52307, 1.37865
Dipole moment mu (Debye): 0.2752
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1095.0709
Zero-point vibrational energy (Hartree): 0.208686
Internal energy at 0 K (Hartree): -351.145469
Internal energy at 298.15 K (Hartree): -351.137597
Enthalpy at 298.15 K (Hartree): -351.136653
Free energy at 298.15 K (Hartree): -351.177489
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -2209.270308791
Atomization energy at 298.15 K (kcal/mol): -2224.7729186361
Atomization enthalpy at 298.15 K (kcal/mol): -2237.813810674
Atomization free energy at 298.15 K (kcal/mol): -2053.622348922