Molecule SMILES: CC12CC1CC=CCC2
Rotational constants A, B, C (GHz): 2.33949, 1.62271, 1.18755
Dipole moment mu (Debye): 0.2074
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1158.7876
Zero-point vibrational energy (Hartree): 0.207892
Internal energy at 0 K (Hartree): -351.160873
Internal energy at 298.15 K (Hartree): -351.152408
Enthalpy at 298.15 K (Hartree): -351.151464
Free energy at 298.15 K (Hartree): -351.193241
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -2218.936457427
Atomization energy at 298.15 K (kcal/mol): -2234.0669544351
Atomization enthalpy at 298.15 K (kcal/mol): -2247.107846473
Atomization free energy at 298.15 K (kcal/mol): -2063.5068706901