Molecule SMILES: CC1C2CC3CC2C13C
Rotational constants A, B, C (GHz): 2.37718, 1.89091, 1.4152
Dipole moment mu (Debye): 0.2145
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1053.3388
Zero-point vibrational energy (Hartree): 0.207718
Internal energy at 0 K (Hartree): -351.136008
Internal energy at 298.15 K (Hartree): -351.127967
Enthalpy at 298.15 K (Hartree): -351.127023
Free energy at 298.15 K (Hartree): -351.167862
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -2203.333446142
Atomization energy at 298.15 K (kcal/mol): -2218.7300069661
Atomization enthalpy at 298.15 K (kcal/mol): -2231.770899004
Atomization free energy at 298.15 K (kcal/mol): -2047.5813197791