Molecule SMILES: ON=C1COCC1O
Rotational constants A, B, C (GHz): 3.04361, 1.87281, 1.21458
Dipole moment mu (Debye): 1.6898
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 940.2622
Zero-point vibrational energy (Hartree): 0.118218
Internal energy at 0 K (Hartree): -436.886204
Internal energy at 298.15 K (Hartree): -436.878394
Enthalpy at 298.15 K (Hartree): -436.87745
Free energy at 298.15 K (Hartree): -436.918538
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1392.8233689631
Atomization energy at 298.15 K (kcal/mol): -1401.253324869
Atomization enthalpy at 298.15 K (kcal/mol): -1409.550876376
Atomization free energy at 298.15 K (kcal/mol): -1292.221753592