Molecule SMILES: CCC12CC3(C)C1CC23
Rotational constants A, B, C (GHz): 3.25886, 1.25723, 1.08964
Dipole moment mu (Debye): 0.0601
Isotropic polarizability alpha (Bohr^3): 90.63
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3659
Electronic spatial extent r2 (Bohr^2): 1248.5852
Zero-point vibrational energy (Hartree): 0.205305
Internal energy at 0 K (Hartree): -351.0983
Internal energy at 298.15 K (Hartree): -351.089388
Enthalpy at 298.15 K (Hartree): -351.088444
Free energy at 298.15 K (Hartree): -351.131486
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -2179.67133677
Atomization energy at 298.15 K (kcal/mol): -2194.5213372551
Atomization enthalpy at 298.15 K (kcal/mol): -2207.562229293
Atomization free energy at 298.15 K (kcal/mol): -2024.7550523951