Molecule SMILES: C1COC(=O)C(=C1)CO
Rotational constants A, B, C (GHz): 2.56106, 1.41343, 0.94407
Dipole moment mu (Debye): 3.4424
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1203.4974
Zero-point vibrational energy (Hartree): 0.136392
Internal energy at 0 K (Hartree): -459.003944
Internal energy at 298.15 K (Hartree): -458.995473
Enthalpy at 298.15 K (Hartree): -458.994529
Free energy at 298.15 K (Hartree): -459.03733
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1711.4623990191
Atomization energy at 298.15 K (kcal/mol): -1721.2559319821
Atomization enthalpy at 298.15 K (kcal/mol): -1730.7388479901
Atomization free energy at 298.15 K (kcal/mol): -1596.0164307441