Molecule SMILES: O=CCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.09604, 0.85075, 0.84191
Dipole moment mu (Debye): 0.9992
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1347.7696
Zero-point vibrational energy (Hartree): 0.134505
Internal energy at 0 K (Hartree): -421.730636
Internal energy at 298.15 K (Hartree): -421.722995
Enthalpy at 298.15 K (Hartree): -421.722051
Free energy at 298.15 K (Hartree): -421.763994
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1676.6350220101
Atomization energy at 298.15 K (kcal/mol): -1686.9500149521
Atomization enthalpy at 298.15 K (kcal/mol): -1696.4329309601
Atomization free energy at 298.15 K (kcal/mol): -1561.4275071551