Molecule SMILES: C1C2CC3CCCC12O3
Rotational constants A, B, C (GHz): 2.57311, 1.99718, 1.54724
Dipole moment mu (Debye): 1.4849
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 959.2314
Zero-point vibrational energy (Hartree): 0.186387
Internal energy at 0 K (Hartree): -387.087478
Internal energy at 298.15 K (Hartree): -387.080573
Enthalpy at 298.15 K (Hartree): -387.079629
Free energy at 298.15 K (Hartree): -387.118185
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -2036.547201523
Atomization energy at 298.15 K (kcal/mol): -2050.8788795741
Atomization enthalpy at 298.15 K (kcal/mol): -2062.733779602
Atomization free energy at 298.15 K (kcal/mol): -1893.1902604371