Molecule SMILES: C1C2CCC11C=CCC21
Rotational constants A, B, C (GHz): 3.35424, 1.65525, 1.42347
Dipole moment mu (Debye): 0.1199
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 995.5701
Zero-point vibrational energy (Hartree): 0.186938
Internal energy at 0 K (Hartree): -349.94696
Internal energy at 298.15 K (Hartree): -349.940345
Enthalpy at 298.15 K (Hartree): -349.939401
Free energy at 298.15 K (Hartree): -349.977377
Heat capacity at 298.15 K (cal/mol K): 29.16
Atomization energy at 0 K (kcal/mol): -2085.046744624
Atomization energy at 298.15 K (kcal/mol): -2099.5610277941
Atomization enthalpy at 298.15 K (kcal/mol): -2111.415927822
Atomization free energy at 298.15 K (kcal/mol): -1941.7638496