Molecule SMILES: CC1OC(CO)C=C1
Rotational constants A, B, C (GHz): 3.49998, 1.57838, 1.24819
Dipole moment mu (Debye): 2.6937
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1009.5459
Zero-point vibrational energy (Hartree): 0.153602
Internal energy at 0 K (Hartree): -384.944266
Internal energy at 298.15 K (Hartree): -384.936192
Enthalpy at 298.15 K (Hartree): -384.935247
Free energy at 298.15 K (Hartree): -384.977024
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1714.1952007141
Atomization energy at 298.15 K (kcal/mol): -1725.126407494
Atomization enthalpy at 298.15 K (kcal/mol): -1735.202319507
Atomization free energy at 298.15 K (kcal/mol): -1594.367337092