Molecule SMILES: C1OC2C=CCC22OC12
Rotational constants A, B, C (GHz): 2.91462, 1.90866, 1.37499
Dipole moment mu (Debye): 2.2592
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 936.1955
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -421.814935
Internal energy at 298.15 K (Hartree): -421.808146
Enthalpy at 298.15 K (Hartree): -421.807202
Free energy at 298.15 K (Hartree): -421.846143
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1729.5334032011
Atomization energy at 298.15 K (kcal/mol): -1740.3830338111
Atomization enthalpy at 298.15 K (kcal/mol): -1749.865949819
Atomization free energy at 298.15 K (kcal/mol): -1612.9767439961