Molecule SMILES: CCC1C2CC(C)C12C
Rotational constants A, B, C (GHz): 2.10812, 1.24354, 1.08378
Dipole moment mu (Debye): 0.229
Isotropic polarizability alpha (Bohr^3): 93.49
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1358.725
Zero-point vibrational energy (Hartree): 0.228264
Internal energy at 0 K (Hartree): -352.340486
Internal energy at 298.15 K (Hartree): -352.33028
Enthalpy at 298.15 K (Hartree): -352.329336
Free energy at 298.15 K (Hartree): -352.375112
Heat capacity at 298.15 K (cal/mol K): 39.028
Atomization energy at 0 K (kcal/mol): -2331.30261153
Atomization energy at 298.15 K (kcal/mol): -2347.1177208571
Atomization enthalpy at 298.15 K (kcal/mol): -2361.344604905
Atomization free energy at 298.15 K (kcal/mol): -2163.9189783431