Molecule SMILES: CC1C2CC1C(C)CC2
Rotational constants A, B, C (GHz): 2.25112, 1.52526, 1.20339
Dipole moment mu (Debye): 0.0886
Isotropic polarizability alpha (Bohr^3): 91.63
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 1213.489
Zero-point vibrational energy (Hartree): 0.231771
Internal energy at 0 K (Hartree): -352.367789
Internal energy at 298.15 K (Hartree): -352.359086
Enthalpy at 298.15 K (Hartree): -352.358142
Free energy at 298.15 K (Hartree): -352.400361
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -2348.4354897571
Atomization energy at 298.15 K (kcal/mol): -2365.1937451111
Atomization enthalpy at 298.15 K (kcal/mol): -2379.420629159
Atomization free energy at 298.15 K (kcal/mol): -2179.762953084