Molecule SMILES: C1CC(C1)CC2CC2
Rotational constants A, B, C (GHz): 5.78211, 0.95801, 0.92078
Dipole moment mu (Debye): 0.0659
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3586
Electronic spatial extent r2 (Bohr^2): 1357.1684
Zero-point vibrational energy (Hartree): 0.201306
Internal energy at 0 K (Hartree): -313.049144
Internal energy at 298.15 K (Hartree): -313.040796
Enthalpy at 298.15 K (Hartree): -313.039852
Free energy at 298.15 K (Hartree): -313.082584
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -2052.673555314
Atomization energy at 298.15 K (kcal/mol): -2066.9882906221
Atomization enthalpy at 298.15 K (kcal/mol): -2079.436814164
Atomization free energy at 298.15 K (kcal/mol): -1907.04377663