Molecule SMILES: CC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.91687, 2.13586, 1.58834
Dipole moment mu (Debye): 0.2964
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 906.3024
Zero-point vibrational energy (Hartree): 0.177427
Internal energy at 0 K (Hartree): -311.827687
Internal energy at 298.15 K (Hartree): -311.820102
Enthalpy at 298.15 K (Hartree): -311.819158
Free energy at 298.15 K (Hartree): -311.859015
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1914.0499146151
Atomization energy at 298.15 K (kcal/mol): -1927.0663338021
Atomization enthalpy at 298.15 K (kcal/mol): -1938.328865334
Atomization free energy at 298.15 K (kcal/mol): -1780.465798695