Molecule SMILES: ON=C1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.73098, 1.46256, 1.38619
Dipole moment mu (Debye): 1.5627
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 929.32
Zero-point vibrational energy (Hartree): 0.102043
Internal energy at 0 K (Hartree): -473.746036
Internal energy at 298.15 K (Hartree): -473.739635
Enthalpy at 298.15 K (Hartree): -473.738691
Free energy at 298.15 K (Hartree): -473.776863
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1401.3612564171
Atomization energy at 298.15 K (kcal/mol): -1409.787447269
Atomization enthalpy at 298.15 K (kcal/mol): -1417.491375262
Atomization free energy at 298.15 K (kcal/mol): -1304.05782835