Molecule SMILES: C1CC11C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.12236, 1.56319, 1.37484
Dipole moment mu (Debye): 0.236
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1037.6012
Zero-point vibrational energy (Hartree): 0.185549
Internal energy at 0 K (Hartree): -349.940893
Internal energy at 298.15 K (Hartree): -349.933731
Enthalpy at 298.15 K (Hartree): -349.932787
Free energy at 298.15 K (Hartree): -349.971998
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -2081.2396475211
Atomization energy at 298.15 K (kcal/mol): -2095.4106832681
Atomization enthalpy at 298.15 K (kcal/mol): -2107.265583296
Atomization free energy at 298.15 K (kcal/mol): -1938.388478689