Molecule SMILES: C1C2CC11CCC3C2C13
Rotational constants A, B, C (GHz): 2.99275, 2.0161, 1.67367
Dipole moment mu (Debye): 0.3049
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 907.5277
Zero-point vibrational energy (Hartree): 0.186298
Internal energy at 0 K (Hartree): -349.844189
Internal energy at 298.15 K (Hartree): -349.837957
Enthalpy at 298.15 K (Hartree): -349.837013
Free energy at 298.15 K (Hartree): -349.874084
Heat capacity at 298.15 K (cal/mol K): 28.768
Atomization energy at 0 K (kcal/mol): -2020.557017185
Atomization energy at 298.15 K (kcal/mol): -2035.3116363021
Atomization enthalpy at 298.15 K (kcal/mol): -2047.16653633
Atomization free energy at 298.15 K (kcal/mol): -1876.946562463