Molecule SMILES: O=CCC1OC11CCC1
Rotational constants A, B, C (GHz): 4.9041, 0.77633, 0.74176
Dipole moment mu (Debye): 3.3023
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1550.1152
Zero-point vibrational energy (Hartree): 0.157128
Internal energy at 0 K (Hartree): -423.006476
Internal energy at 298.15 K (Hartree): -422.997443
Enthalpy at 298.15 K (Hartree): -422.996499
Free energy at 298.15 K (Hartree): -423.041575
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1849.3844846561
Atomization energy at 298.15 K (kcal/mol): -1860.603090558
Atomization enthalpy at 298.15 K (kcal/mol): -1871.271998576
Atomization free energy at 298.15 K (kcal/mol): -1721.898501198