Molecule SMILES: CC(C)(O)C1CC2CC12
Rotational constants A, B, C (GHz): 2.84535, 1.2549, 1.15135
Dipole moment mu (Debye): 1.5187
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1218.3345
Zero-point vibrational energy (Hartree): 0.204592
Internal energy at 0 K (Hartree): -388.266475
Internal energy at 298.15 K (Hartree): -388.256951
Enthalpy at 298.15 K (Hartree): -388.256007
Free energy at 298.15 K (Hartree): -388.300201
Heat capacity at 298.15 K (cal/mol K): 37.628
Atomization energy at 0 K (kcal/mol): -2148.5268100821
Atomization energy at 298.15 K (kcal/mol): -2162.99214755
Atomization enthalpy at 298.15 K (kcal/mol): -2176.033039588
Atomization free energy at 298.15 K (kcal/mol): -1993.693356895