Molecule SMILES: CCC1C(O)C11CCC1
Rotational constants A, B, C (GHz): 2.9444, 1.04542, 0.95652
Dipole moment mu (Debye): 1.3852
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1393.7716
Zero-point vibrational energy (Hartree): 0.204854
Internal energy at 0 K (Hartree): -388.265654
Internal energy at 298.15 K (Hartree): -388.255724
Enthalpy at 298.15 K (Hartree): -388.254779
Free energy at 298.15 K (Hartree): -388.300674
Heat capacity at 298.15 K (cal/mol K): 37.159
Atomization energy at 0 K (kcal/mol): -2148.011625193
Atomization energy at 298.15 K (kcal/mol): -2162.222194007
Atomization enthalpy at 298.15 K (kcal/mol): -2175.262458536
Atomization free energy at 298.15 K (kcal/mol): -1993.9901686521