Molecule SMILES: OCC1CC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.64461, 1.34389, 0.92448
Dipole moment mu (Debye): 4.5068
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1217.8207
Zero-point vibrational energy (Hartree): 0.136649
Internal energy at 0 K (Hartree): -459.005344
Internal energy at 298.15 K (Hartree): -458.997191
Enthalpy at 298.15 K (Hartree): -458.996247
Free energy at 298.15 K (Hartree): -459.038389
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1712.3409116191
Atomization energy at 298.15 K (kcal/mol): -1722.3339924441
Atomization enthalpy at 298.15 K (kcal/mol): -1731.816908452
Atomization free energy at 298.15 K (kcal/mol): -1596.680962775