Molecule SMILES: C1OC2OC3C1C3C=C2
Rotational constants A, B, C (GHz): 2.4603, 2.25896, 1.96657
Dipole moment mu (Debye): 2.0842
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 820.1495
Zero-point vibrational energy (Hartree): 0.139887
Internal energy at 0 K (Hartree): -421.817752
Internal energy at 298.15 K (Hartree): -421.811717
Enthalpy at 298.15 K (Hartree): -421.810773
Free energy at 298.15 K (Hartree): -421.847721
Heat capacity at 298.15 K (cal/mol K): 25.97
Atomization energy at 0 K (kcal/mol): -1731.301096054
Atomization energy at 298.15 K (kcal/mol): -1742.62386845
Atomization enthalpy at 298.15 K (kcal/mol): -1752.106784458
Atomization free energy at 298.15 K (kcal/mol): -1613.966953198