Molecule SMILES: CC1C(C)C1(C)C1CC1
Rotational constants A, B, C (GHz): 2.61592, 1.08888, 0.98228
Dipole moment mu (Debye): 0.1825
Isotropic polarizability alpha (Bohr^3): 93.58
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1409.0689
Zero-point vibrational energy (Hartree): 0.227332
Internal energy at 0 K (Hartree): -352.336788
Internal energy at 298.15 K (Hartree): -352.326031
Enthalpy at 298.15 K (Hartree): -352.325087
Free energy at 298.15 K (Hartree): -352.3728
Heat capacity at 298.15 K (cal/mol K): 40.235
Atomization energy at 0 K (kcal/mol): -2328.9820832481
Atomization energy at 298.15 K (kcal/mol): -2344.4514351161
Atomization enthalpy at 298.15 K (kcal/mol): -2358.678319164
Atomization free energy at 298.15 K (kcal/mol): -2162.468177535