Molecule SMILES: C1CC2(C1)CC23CCC3
Rotational constants A, B, C (GHz): 3.53113, 1.08457, 1.02972
Dipole moment mu (Debye): 0.0566
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1310.8952
Zero-point vibrational energy (Hartree): 0.206444
Internal energy at 0 K (Hartree): -351.120546
Internal energy at 298.15 K (Hartree): -351.111781
Enthalpy at 298.15 K (Hartree): -351.110836
Free energy at 298.15 K (Hartree): -351.154485
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -2193.630901984
Atomization energy at 298.15 K (kcal/mol): -2208.5731462921
Atomization enthalpy at 298.15 K (kcal/mol): -2221.613410821
Atomization free energy at 298.15 K (kcal/mol): -2039.1871318861