Molecule SMILES: C1CC23C1CC21CC3C1
Rotational constants A, B, C (GHz): 3.17504, 1.75471, 1.48063
Dipole moment mu (Debye): 0.2137
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 977.6686
Zero-point vibrational energy (Hartree): 0.184638
Internal energy at 0 K (Hartree): -349.828895
Internal energy at 298.15 K (Hartree): -349.822039
Enthalpy at 298.15 K (Hartree): -349.821095
Free energy at 298.15 K (Hartree): -349.859573
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -2010.959894539
Atomization energy at 298.15 K (kcal/mol): -2025.3229480401
Atomization enthalpy at 298.15 K (kcal/mol): -2037.177848068
Atomization free energy at 298.15 K (kcal/mol): -1867.8407793641