Molecule SMILES: CC1C2CCC2C11CC1
Rotational constants A, B, C (GHz): 2.30161, 1.6722, 1.2461
Dipole moment mu (Debye): 0.197
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1136.9032
Zero-point vibrational energy (Hartree): 0.206553
Internal energy at 0 K (Hartree): -351.118995
Internal energy at 298.15 K (Hartree): -351.110423
Enthalpy at 298.15 K (Hartree): -351.109479
Free energy at 298.15 K (Hartree): -351.152131
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -2192.657635525
Atomization energy at 298.15 K (kcal/mol): -2207.7209890701
Atomization enthalpy at 298.15 K (kcal/mol): -2220.761881108
Atomization free energy at 298.15 K (kcal/mol): -2037.7099757001