Molecule SMILES: CC1OC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 3.76837, 1.35578, 1.28218
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1036.8389
Zero-point vibrational energy (Hartree): 0.135486
Internal energy at 0 K (Hartree): -421.750803
Internal energy at 298.15 K (Hartree): -421.743455
Enthalpy at 298.15 K (Hartree): -421.74251
Free energy at 298.15 K (Hartree): -421.782703
Heat capacity at 298.15 K (cal/mol K): 28.723
Atomization energy at 0 K (kcal/mol): -1689.2899960131
Atomization energy at 298.15 K (kcal/mol): -1699.7888490921
Atomization enthalpy at 298.15 K (kcal/mol): -1709.271137591
Atomization free energy at 298.15 K (kcal/mol): -1573.167573036