Molecule SMILES: O=C1CCCC2CCC12
Rotational constants A, B, C (GHz): 2.23588, 1.82207, 1.15323
Dipole moment mu (Debye): 2.8637
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1115.614
Zero-point vibrational energy (Hartree): 0.184765
Internal energy at 0 K (Hartree): -387.11885
Internal energy at 298.15 K (Hartree): -387.110852
Enthalpy at 298.15 K (Hartree): -387.109908
Free energy at 298.15 K (Hartree): -387.151867
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -2056.2334138711
Atomization energy at 298.15 K (kcal/mol): -2069.8792245851
Atomization enthalpy at 298.15 K (kcal/mol): -2081.734124613
Atomization free energy at 298.15 K (kcal/mol): -1914.326018575