Molecule SMILES: CCC1CC2CC2(O)C1
Rotational constants A, B, C (GHz): 3.65635, 0.96309, 0.86785
Dipole moment mu (Debye): 1.5444
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1441.9293
Zero-point vibrational energy (Hartree): 0.206083
Internal energy at 0 K (Hartree): -388.293051
Internal energy at 298.15 K (Hartree): -388.283816
Enthalpy at 298.15 K (Hartree): -388.282872
Free energy at 298.15 K (Hartree): -388.326914
Heat capacity at 298.15 K (cal/mol K): 36.26
Atomization energy at 0 K (kcal/mol): -2165.2034892661
Atomization energy at 298.15 K (kcal/mol): -2179.8501768351
Atomization enthalpy at 298.15 K (kcal/mol): -2192.891068873
Atomization free energy at 298.15 K (kcal/mol): -2010.4560048121