Molecule SMILES: OC1C2C3CCC3C12O
Rotational constants A, B, C (GHz): 2.45197, 1.69064, 1.40449
Dipole moment mu (Debye): 1.2588
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1008.6999
Zero-point vibrational energy (Hartree): 0.158917
Internal energy at 0 K (Hartree): -422.955663
Internal energy at 298.15 K (Hartree): -422.947471
Enthalpy at 298.15 K (Hartree): -422.946527
Free energy at 298.15 K (Hartree): -422.987827
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1817.4988698391
Atomization energy at 298.15 K (kcal/mol): -1829.2452108101
Atomization enthalpy at 298.15 K (kcal/mol): -1839.914118828
Atomization free energy at 298.15 K (kcal/mol): -1688.171147466