Molecule SMILES: OC1CC23CCC2C1O3
Rotational constants A, B, C (GHz): 3.74841, 1.38702, 1.33609
Dipole moment mu (Debye): 2.5618
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1022.6533
Zero-point vibrational energy (Hartree): 0.160621
Internal energy at 0 K (Hartree): -422.915793
Internal energy at 298.15 K (Hartree): -422.908743
Enthalpy at 298.15 K (Hartree): -422.907799
Free energy at 298.15 K (Hartree): -422.946813
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1792.4800860091
Atomization energy at 298.15 K (kcal/mol): -1804.9430422581
Atomization enthalpy at 298.15 K (kcal/mol): -1815.611950276
Atomization free energy at 298.15 K (kcal/mol): -1662.4344933401