Molecule SMILES: CC12OC(C=C1)C1OC21
Rotational constants A, B, C (GHz): 2.698, 2.01622, 1.72812
Dipole moment mu (Debye): 0.3012
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 869.5768
Zero-point vibrational energy (Hartree): 0.136247
Internal energy at 0 K (Hartree): -421.785202
Internal energy at 298.15 K (Hartree): -421.778406
Enthalpy at 298.15 K (Hartree): -421.777462
Free energy at 298.15 K (Hartree): -421.815826
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1710.8756781041
Atomization energy at 298.15 K (kcal/mol): -1721.7209161511
Atomization enthalpy at 298.15 K (kcal/mol): -1731.203832159
Atomization free energy at 298.15 K (kcal/mol): -1593.9525536431