Molecule SMILES: CC1(C)C2C1C1CC2C1
Rotational constants A, B, C (GHz): 3.25663, 1.41531, 1.25427
Dipole moment mu (Debye): 0.021
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1130.7296
Zero-point vibrational energy (Hartree): 0.208132
Internal energy at 0 K (Hartree): -351.113289
Internal energy at 298.15 K (Hartree): -351.105356
Enthalpy at 298.15 K (Hartree): -351.104412
Free energy at 298.15 K (Hartree): -351.145087
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -2189.0770691711
Atomization energy at 298.15 K (kcal/mol): -2204.5414009671
Atomization enthalpy at 298.15 K (kcal/mol): -2217.582293005
Atomization free energy at 298.15 K (kcal/mol): -2033.289802304