Molecule SMILES: CC1OC2C3OC3C=C12
Rotational constants A, B, C (GHz): 3.38136, 1.50522, 1.33229
Dipole moment mu (Debye): 2.2697
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 999.0796
Zero-point vibrational energy (Hartree): 0.136188
Internal energy at 0 K (Hartree): -421.764696
Internal energy at 298.15 K (Hartree): -421.757447
Enthalpy at 298.15 K (Hartree): -421.756503
Free energy at 298.15 K (Hartree): -421.796351
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1698.0079785501
Atomization energy at 298.15 K (kcal/mol): -1708.5689550201
Atomization enthalpy at 298.15 K (kcal/mol): -1718.051871028
Atomization free energy at 298.15 K (kcal/mol): -1581.731815868