Molecule SMILES: C1OCC2OC2C=C1
Rotational constants A, B, C (GHz): 3.09378, 2.46647, 1.57668
Dipole moment mu (Debye): 2.6834
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 813.074
Zero-point vibrational energy (Hartree): 0.131938
Internal energy at 0 K (Hartree): -383.710094
Internal energy at 298.15 K (Hartree): -383.703452
Enthalpy at 298.15 K (Hartree): -383.702508
Free energy at 298.15 K (Hartree): -383.741086
Heat capacity at 298.15 K (cal/mol K): 25.463
Atomization energy at 0 K (kcal/mol): -1567.5927830801
Atomization energy at 298.15 K (kcal/mol): -1577.64547726
Atomization enthalpy at 298.15 K (kcal/mol): -1586.536024772
Atomization free energy at 298.15 K (kcal/mol): -1460.0277003361