Molecule SMILES: CC(C)C12CCC1C2C
Rotational constants A, B, C (GHz): 2.40566, 1.29334, 1.0578
Dipole moment mu (Debye): 0.2168
Isotropic polarizability alpha (Bohr^3): 92.63
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1320.6482
Zero-point vibrational energy (Hartree): 0.228337
Internal energy at 0 K (Hartree): -352.341188
Internal energy at 298.15 K (Hartree): -352.331113
Enthalpy at 298.15 K (Hartree): -352.330168
Free energy at 298.15 K (Hartree): -352.375723
Heat capacity at 298.15 K (cal/mol K): 38.866
Atomization energy at 0 K (kcal/mol): -2331.743122848
Atomization energy at 298.15 K (kcal/mol): -2347.6404358541
Atomization enthalpy at 298.15 K (kcal/mol): -2361.866692393
Atomization free energy at 298.15 K (kcal/mol): -2164.3023863421