Molecule SMILES: CC1CC2(CCC2C)C1
Rotational constants A, B, C (GHz): 2.92768, 1.09364, 0.948
Dipole moment mu (Debye): 0.0511
Isotropic polarizability alpha (Bohr^3): 93.27
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 1409.1497
Zero-point vibrational energy (Hartree): 0.228807
Internal energy at 0 K (Hartree): -352.348564
Internal energy at 298.15 K (Hartree): -352.338961
Enthalpy at 298.15 K (Hartree): -352.338017
Free energy at 298.15 K (Hartree): -352.382722
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -2336.3716292321
Atomization energy at 298.15 K (kcal/mol): -2352.5651264861
Atomization enthalpy at 298.15 K (kcal/mol): -2366.792010534
Atomization free energy at 298.15 K (kcal/mol): -2168.6943218331