Molecule SMILES: OC1CC11CCC1O
Rotational constants A, B, C (GHz): 3.062, 1.69977, 1.45784
Dipole moment mu (Debye): 1.4162
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 939.8072
Zero-point vibrational energy (Hartree): 0.153064
Internal energy at 0 K (Hartree): -384.904806
Internal energy at 298.15 K (Hartree): -384.896711
Enthalpy at 298.15 K (Hartree): -384.895766
Free energy at 298.15 K (Hartree): -384.937035
Heat capacity at 298.15 K (cal/mol K): 31.0
Atomization energy at 0 K (kcal/mol): -1689.4336955741
Atomization energy at 298.15 K (kcal/mol): -1700.351724665
Atomization enthalpy at 298.15 K (kcal/mol): -1710.427636678
Atomization free energy at 298.15 K (kcal/mol): -1569.273879691