Molecule SMILES: ON=C1COC2C(O)C12
Rotational constants A, B, C (GHz): 3.1764, 1.25745, 1.15835
Dipole moment mu (Debye): 1.2341
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1088.1995
Zero-point vibrational energy (Hartree): 0.12367
Internal energy at 0 K (Hartree): -474.952667
Internal energy at 298.15 K (Hartree): -474.94461
Enthalpy at 298.15 K (Hartree): -474.943666
Free energy at 298.15 K (Hartree): -474.985429
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1530.6814486821
Atomization energy at 298.15 K (kcal/mol): -1539.845590118
Atomization enthalpy at 298.15 K (kcal/mol): -1548.735510121
Atomization free energy at 298.15 K (kcal/mol): -1421.221288758