Molecule SMILES: O=C1CC2CCCOC12
Rotational constants A, B, C (GHz): 2.58705, 1.60825, 1.2649
Dipole moment mu (Debye): 3.1746
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1051.511
Zero-point vibrational energy (Hartree): 0.161037
Internal energy at 0 K (Hartree): -423.03902
Internal energy at 298.15 K (Hartree): -423.031449
Enthalpy at 298.15 K (Hartree): -423.030504
Free energy at 298.15 K (Hartree): -423.071143
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1869.8061375521
Atomization energy at 298.15 K (kcal/mol): -1881.9421616121
Atomization enthalpy at 298.15 K (kcal/mol): -1892.610442121
Atomization free energy at 298.15 K (kcal/mol): -1740.4526873101