Molecule SMILES: CC1C(O)C2(C)CCC12
Rotational constants A, B, C (GHz): 2.11194, 1.66348, 1.27325
Dipole moment mu (Debye): 1.4426
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1143.5097
Zero-point vibrational energy (Hartree): 0.205154
Internal energy at 0 K (Hartree): -388.271188
Internal energy at 298.15 K (Hartree): -388.261682
Enthalpy at 298.15 K (Hartree): -388.260738
Free energy at 298.15 K (Hartree): -388.304954
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -2151.484259999
Atomization energy at 298.15 K (kcal/mol): -2165.960892629
Atomization enthalpy at 298.15 K (kcal/mol): -2179.001784667
Atomization free energy at 298.15 K (kcal/mol): -1996.675907172