Molecule SMILES: OCC(=O)CC1CC1O
Rotational constants A, B, C (GHz): 4.18008, 0.73234, 0.66936
Dipole moment mu (Debye): 3.4604
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1662.2596
Zero-point vibrational energy (Hartree): 0.156468
Internal energy at 0 K (Hartree): -460.155177
Internal energy at 298.15 K (Hartree): -460.145285
Enthalpy at 298.15 K (Hartree): -460.144341
Free energy at 298.15 K (Hartree): -460.19174
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -1806.0198477021
Atomization energy at 298.15 K (kcal/mol): -1816.698795864
Atomization enthalpy at 298.15 K (kcal/mol): -1827.367703882
Atomization free energy at 298.15 K (kcal/mol): -1679.196513748