Molecule SMILES: CC1CC(CC2CO2)C1
Rotational constants A, B, C (GHz): 4.17936, 0.76748, 0.7057
Dipole moment mu (Debye): 1.6285
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 1688.8352
Zero-point vibrational energy (Hartree): 0.205251
Internal energy at 0 K (Hartree): -388.264309
Internal energy at 298.15 K (Hartree): -388.254801
Enthalpy at 298.15 K (Hartree): -388.253857
Free energy at 298.15 K (Hartree): -388.299494
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -2147.1676255881
Atomization energy at 298.15 K (kcal/mol): -2161.6430032001
Atomization enthalpy at 298.15 K (kcal/mol): -2174.683895238
Atomization free energy at 298.15 K (kcal/mol): -1993.2497080321