Molecule SMILES: CC1=C(C(=O)OC1)C
Rotational constants A, B, C (GHz): 3.10803, 2.0447, 1.26224
Dipole moment mu (Debye): 4.9768
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 943.3596
Zero-point vibrational energy (Hartree): 0.129806
Internal energy at 0 K (Hartree): -383.809397
Internal energy at 298.15 K (Hartree): -383.801304
Enthalpy at 298.15 K (Hartree): -383.800359
Free energy at 298.15 K (Hartree): -383.842098
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1629.906309307
Atomization energy at 298.15 K (kcal/mol): -1639.0484879281
Atomization enthalpy at 298.15 K (kcal/mol): -1647.938407931
Atomization free energy at 298.15 K (kcal/mol): -1523.4136394441