Molecule SMILES: CCC1C(O)C1(C)CC
Rotational constants A, B, C (GHz): 2.65928, 0.95029, 0.88978
Dipole moment mu (Debye): 1.2252
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1532.7248
Zero-point vibrational energy (Hartree): 0.226367
Internal energy at 0 K (Hartree): -389.486465
Internal energy at 298.15 K (Hartree): -389.475039
Enthalpy at 298.15 K (Hartree): -389.474095
Free energy at 298.15 K (Hartree): -389.522905
Heat capacity at 298.15 K (cal/mol K): 41.941
Atomization energy at 0 K (kcal/mol): -2286.2298950781
Atomization energy at 298.15 K (kcal/mol): -2301.278815916
Atomization enthalpy at 298.15 K (kcal/mol): -2315.505699964
Atomization free energy at 298.15 K (kcal/mol): -2119.728539545