Molecule SMILES: C1OC2(OCC=C2)C=C1
Rotational constants A, B, C (GHz): 4.06745, 1.30422, 1.29196
Dipole moment mu (Debye): 1.3861
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1041.8919
Zero-point vibrational energy (Hartree): 0.136801
Internal energy at 0 K (Hartree): -421.836029
Internal energy at 298.15 K (Hartree): -421.82879
Enthalpy at 298.15 K (Hartree): -421.827846
Free energy at 298.15 K (Hartree): -421.867888
Heat capacity at 298.15 K (cal/mol K): 28.229
Atomization energy at 0 K (kcal/mol): -1742.7700780471
Atomization energy at 298.15 K (kcal/mol): -1753.3373296071
Atomization enthalpy at 298.15 K (kcal/mol): -1762.8202456151
Atomization free energy at 298.15 K (kcal/mol): -1626.621927201