Molecule SMILES: CC1OC(=O)C(CO)=C1
Rotational constants A, B, C (GHz): 2.45113, 1.3136, 0.9044
Dipole moment mu (Debye): 3.6949
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1270.1539
Zero-point vibrational energy (Hartree): 0.135089
Internal energy at 0 K (Hartree): -459.014317
Internal energy at 298.15 K (Hartree): -459.005445
Enthalpy at 298.15 K (Hartree): -459.004501
Free energy at 298.15 K (Hartree): -459.048279
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1717.9715498761
Atomization energy at 298.15 K (kcal/mol): -1727.51345173
Atomization enthalpy at 298.15 K (kcal/mol): -1736.996367738
Atomization free energy at 298.15 K (kcal/mol): -1602.887026785