Molecule SMILES: CC1CC(C)(C)C2CC12
Rotational constants A, B, C (GHz): 2.49468, 1.35151, 1.1838
Dipole moment mu (Debye): 0.2135
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1242.5366
Zero-point vibrational energy (Hartree): 0.229414
Internal energy at 0 K (Hartree): -352.373731
Internal energy at 298.15 K (Hartree): -352.364318
Enthalpy at 298.15 K (Hartree): -352.363374
Free energy at 298.15 K (Hartree): -352.406843
Heat capacity at 298.15 K (cal/mol K): 38.122
Atomization energy at 0 K (kcal/mol): -2352.1641482351
Atomization energy at 298.15 K (kcal/mol): -2368.4768721991
Atomization enthalpy at 298.15 K (kcal/mol): -2382.703756247
Atomization free energy at 298.15 K (kcal/mol): -2183.830466422