Molecule SMILES: ON=C1C2COCC1O2
Rotational constants A, B, C (GHz): 2.91738, 1.38783, 1.3283
Dipole moment mu (Debye): 0.4879
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1019.5992
Zero-point vibrational energy (Hartree): 0.124809
Internal energy at 0 K (Hartree): -474.941027
Internal energy at 298.15 K (Hartree): -474.933596
Enthalpy at 298.15 K (Hartree): -474.932652
Free energy at 298.15 K (Hartree): -474.972968
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1523.3772439221
Atomization energy at 298.15 K (kcal/mol): -1532.9342059921
Atomization enthalpy at 298.15 K (kcal/mol): -1541.824125995
Atomization free energy at 298.15 K (kcal/mol): -1413.401899109