Molecule SMILES: C1C2CC3CCC2C1C3
Rotational constants A, B, C (GHz): 2.55531, 1.85993, 1.74987
Dipole moment mu (Debye): 0.1472
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 964.6959
Zero-point vibrational energy (Hartree): 0.212115
Internal energy at 0 K (Hartree): -351.179488
Internal energy at 298.15 K (Hartree): -351.172793
Enthalpy at 298.15 K (Hartree): -351.171849
Free energy at 298.15 K (Hartree): -351.210046
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -2230.617537462
Atomization energy at 298.15 K (kcal/mol): -2246.8587254001
Atomization enthalpy at 298.15 K (kcal/mol): -2259.899617438
Atomization free energy at 298.15 K (kcal/mol): -2074.052159435