Molecule SMILES: CC(C)C1(C)CC(C)C1
Rotational constants A, B, C (GHz): 2.66593, 0.97863, 0.96626
Dipole moment mu (Debye): 0.0602
Isotropic polarizability alpha (Bohr^3): 95.85
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3489
Electronic spatial extent r2 (Bohr^2): 1496.7009
Zero-point vibrational energy (Hartree): 0.250434
Internal energy at 0 K (Hartree): -353.565836
Internal energy at 298.15 K (Hartree): -353.554924
Enthalpy at 298.15 K (Hartree): -353.55398
Free energy at 298.15 K (Hartree): -353.601029
Heat capacity at 298.15 K (cal/mol K): 42.227
Atomization energy at 0 K (kcal/mol): -2472.369144766
Atomization energy at 298.15 K (kcal/mol): -2489.5183382271
Atomization enthalpy at 298.15 K (kcal/mol): -2504.931214285
Atomization free energy at 298.15 K (kcal/mol): -2291.97034741