Molecule SMILES: O=CC1CCCC11CO1
Rotational constants A, B, C (GHz): 2.18443, 1.59214, 1.04961
Dipole moment mu (Debye): 3.2848
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1162.2432
Zero-point vibrational energy (Hartree): 0.158965
Internal energy at 0 K (Hartree): -423.029597
Internal energy at 298.15 K (Hartree): -423.021196
Enthalpy at 298.15 K (Hartree): -423.020252
Free energy at 298.15 K (Hartree): -423.06357
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1863.8931202451
Atomization energy at 298.15 K (kcal/mol): -1875.5083118351
Atomization enthalpy at 298.15 K (kcal/mol): -1886.177219853
Atomization free energy at 298.15 K (kcal/mol): -1735.7005616531