Molecule SMILES: ON=C1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 4.9573, 0.88526, 0.86148
Dipole moment mu (Debye): 1.7283
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1369.039
Zero-point vibrational energy (Hartree): 0.146213
Internal energy at 0 K (Hartree): -439.013327
Internal energy at 298.15 K (Hartree): -439.004793
Enthalpy at 298.15 K (Hartree): -439.003849
Free energy at 298.15 K (Hartree): -439.047202
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1705.079377471
Atomization energy at 298.15 K (kcal/mol): -1715.7219301111
Atomization enthalpy at 298.15 K (kcal/mol): -1725.797842124
Atomization free energy at 298.15 K (kcal/mol): -1583.202696964