Molecule SMILES: OCC1(O)CC(O)C=C1
Rotational constants A, B, C (GHz): 3.43987, 1.00592, 0.9885
Dipole moment mu (Debye): 3.4388
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1275.9932
Zero-point vibrational energy (Hartree): 0.158249
Internal energy at 0 K (Hartree): -460.160453
Internal energy at 298.15 K (Hartree): -460.151207
Enthalpy at 298.15 K (Hartree): -460.150262
Free energy at 298.15 K (Hartree): -460.194557
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1809.3305851861
Atomization energy at 298.15 K (kcal/mol): -1820.414904162
Atomization enthalpy at 298.15 K (kcal/mol): -1831.083184671
Atomization free energy at 298.15 K (kcal/mol): -1680.964206601