Molecule SMILES: CC1=C2CCC3C(C1)C23
Rotational constants A, B, C (GHz): 2.54382, 1.94381, 1.38253
Dipole moment mu (Debye): 0.4491
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1017.1358
Zero-point vibrational energy (Hartree): 0.184964
Internal energy at 0 K (Hartree): -349.929228
Internal energy at 298.15 K (Hartree): -349.921736
Enthalpy at 298.15 K (Hartree): -349.920792
Free energy at 298.15 K (Hartree): -349.960724
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -2073.9197550361
Atomization energy at 298.15 K (kcal/mol): -2087.8837128131
Atomization enthalpy at 298.15 K (kcal/mol): -2099.738612841
Atomization free energy at 298.15 K (kcal/mol): -1931.3139422231