Molecule SMILES: CC1CC2CC2C(O)C1
Rotational constants A, B, C (GHz): 2.3412, 1.43891, 1.00177
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1265.7836
Zero-point vibrational energy (Hartree): 0.207381
Internal energy at 0 K (Hartree): -388.297339
Internal energy at 298.15 K (Hartree): -388.288445
Enthalpy at 298.15 K (Hartree): -388.287501
Free energy at 298.15 K (Hartree): -388.33043
Heat capacity at 298.15 K (cal/mol K): 35.503
Atomization energy at 0 K (kcal/mol): -2167.8942478581
Atomization energy at 298.15 K (kcal/mol): -2182.7549159961
Atomization enthalpy at 298.15 K (kcal/mol): -2195.795808034
Atomization free energy at 298.15 K (kcal/mol): -2012.6623264561