Molecule SMILES: CC1OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.55389, 2.31013, 2.11401
Dipole moment mu (Debye): 1.7563
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 731.3492
Zero-point vibrational energy (Hartree): 0.132038
Internal energy at 0 K (Hartree): -383.730742
Internal energy at 298.15 K (Hartree): -383.724525
Enthalpy at 298.15 K (Hartree): -383.723581
Free energy at 298.15 K (Hartree): -383.760724
Heat capacity at 298.15 K (cal/mol K): 25.224
Atomization energy at 0 K (kcal/mol): -1580.5495889121
Atomization energy at 298.15 K (kcal/mol): -1590.868974417
Atomization enthalpy at 298.15 K (kcal/mol): -1599.759521929
Atomization free energy at 298.15 K (kcal/mol): -1472.350722078