Molecule SMILES: O=CC1CCC11CCO1
Rotational constants A, B, C (GHz): 2.12418, 1.75272, 1.1585
Dipole moment mu (Debye): 2.2009
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1105.1669
Zero-point vibrational energy (Hartree): 0.158406
Internal energy at 0 K (Hartree): -423.007346
Internal energy at 298.15 K (Hartree): -422.9988
Enthalpy at 298.15 K (Hartree): -422.997856
Free energy at 298.15 K (Hartree): -423.041363
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1849.9304174861
Atomization energy at 298.15 K (kcal/mol): -1861.4546202711
Atomization enthalpy at 298.15 K (kcal/mol): -1872.123528289
Atomization free energy at 298.15 K (kcal/mol): -1721.76546929