Molecule SMILES: CC1C(C)C2C=CCC12
Rotational constants A, B, C (GHz): 2.33198, 1.65669, 1.32993
Dipole moment mu (Debye): 0.1659
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1109.6474
Zero-point vibrational energy (Hartree): 0.207546
Internal energy at 0 K (Hartree): -351.163946
Internal energy at 298.15 K (Hartree): -351.155444
Enthalpy at 298.15 K (Hartree): -351.1545
Free energy at 298.15 K (Hartree): -351.196627
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -2220.8647925841
Atomization energy at 298.15 K (kcal/mol): -2235.9720717591
Atomization enthalpy at 298.15 K (kcal/mol): -2249.012963797
Atomization free energy at 298.15 K (kcal/mol): -2065.631616164