Molecule SMILES: C1OC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 4.78589, 2.09996, 1.76132
Dipole moment mu (Debye): 2.0914
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 738.3626
Zero-point vibrational energy (Hartree): 0.107778
Internal energy at 0 K (Hartree): -382.454993
Internal energy at 298.15 K (Hartree): -382.449116
Enthalpy at 298.15 K (Hartree): -382.448172
Free energy at 298.15 K (Hartree): -382.484918
Heat capacity at 298.15 K (cal/mol K): 22.944
Atomization energy at 0 K (kcal/mol): -1407.857229585
Atomization energy at 298.15 K (kcal/mol): -1416.6128626621
Atomization enthalpy at 298.15 K (kcal/mol): -1424.317418164
Atomization free energy at 298.15 K (kcal/mol): -1312.9935565101