Molecule SMILES: CC1CC1C1(C)CCC1
Rotational constants A, B, C (GHz): 2.63649, 1.15914, 1.10718
Dipole moment mu (Debye): 0.0863
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1312.9844
Zero-point vibrational energy (Hartree): 0.228834
Internal energy at 0 K (Hartree): -352.338218
Internal energy at 298.15 K (Hartree): -352.328465
Enthalpy at 298.15 K (Hartree): -352.32752
Free energy at 298.15 K (Hartree): -352.372328
Heat capacity at 298.15 K (cal/mol K): 38.263
Atomization energy at 0 K (kcal/mol): -2329.879421118
Atomization energy at 298.15 K (kcal/mol): -2345.9787920221
Atomization enthalpy at 298.15 K (kcal/mol): -2360.205048561
Atomization free energy at 298.15 K (kcal/mol): -2162.171993287