Molecule SMILES: C1C=C(CO1)COC=O
Rotational constants A, B, C (GHz): 4.4802, 0.80192, 0.71709
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1519.5748
Zero-point vibrational energy (Hartree): 0.134915
Internal energy at 0 K (Hartree): -458.979317
Internal energy at 298.15 K (Hartree): -458.970488
Enthalpy at 298.15 K (Hartree): -458.969543
Free energy at 298.15 K (Hartree): -459.014945
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1696.0087348761
Atomization energy at 298.15 K (kcal/mol): -1705.5776196171
Atomization enthalpy at 298.15 K (kcal/mol): -1715.059908116
Atomization free energy at 298.15 K (kcal/mol): -1581.9696417791