Molecule SMILES: OC1CCC11C2COC12
Rotational constants A, B, C (GHz): 2.88354, 1.50299, 1.19584
Dipole moment mu (Debye): 2.8438
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1078.3369
Zero-point vibrational energy (Hartree): 0.159232
Internal energy at 0 K (Hartree): -422.957982
Internal energy at 298.15 K (Hartree): -422.949877
Enthalpy at 298.15 K (Hartree): -422.948933
Free energy at 298.15 K (Hartree): -422.991041
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1818.9540632101
Atomization energy at 298.15 K (kcal/mol): -1830.7549974641
Atomization enthalpy at 298.15 K (kcal/mol): -1841.423905482
Atomization free energy at 298.15 K (kcal/mol): -1690.1879613921