Molecule SMILES: CC12CC1CC2
Rotational constants A, B, C (GHz): 5.88257, 3.5926, 2.86567
Dipole moment mu (Debye): 0.3029
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 542.9521
Zero-point vibrational energy (Hartree): 0.143756
Internal energy at 0 K (Hartree): -234.474951
Internal energy at 298.15 K (Hartree): -234.469056
Enthalpy at 298.15 K (Hartree): -234.468112
Free energy at 298.15 K (Hartree): -234.50378
Heat capacity at 298.15 K (cal/mol K): 22.864
Atomization energy at 0 K (kcal/mol): -1500.743621801
Atomization energy at 298.15 K (kcal/mol): -1511.265065204
Atomization enthalpy at 298.15 K (kcal/mol): -1520.156867734
Atomization free energy at 298.15 K (kcal/mol): -1397.216559472