Molecule SMILES: OC1CC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.45707, 1.55109, 1.13911
Dipole moment mu (Debye): 2.5179
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1118.058
Zero-point vibrational energy (Hartree): 0.15805
Internal energy at 0 K (Hartree): -422.973042
Internal energy at 298.15 K (Hartree): -422.964528
Enthalpy at 298.15 K (Hartree): -422.963584
Free energy at 298.15 K (Hartree): -423.006095
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1828.4043487501
Atomization energy at 298.15 K (kcal/mol): -1839.948631823
Atomization enthalpy at 298.15 K (kcal/mol): -1850.617539841
Atomization free energy at 298.15 K (kcal/mol): -1699.634481878