Molecule SMILES: CC1C2C3C2C2CC3C12
Rotational constants A, B, C (GHz): 3.26001, 1.75848, 1.56604
Dipole moment mu (Debye): 0.0892
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3483
Electronic spatial extent r2 (Bohr^2): 957.0259
Zero-point vibrational energy (Hartree): 0.18653
Internal energy at 0 K (Hartree): -349.949176
Internal energy at 298.15 K (Hartree): -349.942576
Enthalpy at 298.15 K (Hartree): -349.941632
Free energy at 298.15 K (Hartree): -349.979697
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -2086.4373045681
Atomization energy at 298.15 K (kcal/mol): -2100.9610003731
Atomization enthalpy at 298.15 K (kcal/mol): -2112.815900401
Atomization free energy at 298.15 K (kcal/mol): -1943.21967048