Molecule SMILES: CC(C)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.84724, 1.43691, 1.2992
Dipole moment mu (Debye): 0.1026
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3773
Electronic spatial extent r2 (Bohr^2): 1075.0447
Zero-point vibrational energy (Hartree): 0.201116
Internal energy at 0 K (Hartree): -313.025134
Internal energy at 298.15 K (Hartree): -313.017041
Enthalpy at 298.15 K (Hartree): -313.016097
Free energy at 298.15 K (Hartree): -313.057493
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -2037.607064224
Atomization energy at 298.15 K (kcal/mol): -2052.0818143271
Atomization enthalpy at 298.15 K (kcal/mol): -2064.530337869
Atomization free energy at 298.15 K (kcal/mol): -1891.2989483111