Molecule SMILES: CCC1C(O)C1OC=O
Rotational constants A, B, C (GHz): 2.36458, 1.0803, 0.89774
Dipole moment mu (Debye): 3.2301
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1367.8308
Zero-point vibrational energy (Hartree): 0.156604
Internal energy at 0 K (Hartree): -460.161419
Internal energy at 298.15 K (Hartree): -460.151431
Enthalpy at 298.15 K (Hartree): -460.150486
Free energy at 298.15 K (Hartree): -460.19729
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1809.9367588801
Atomization energy at 298.15 K (kcal/mol): -1820.555466178
Atomization enthalpy at 298.15 K (kcal/mol): -1831.2237466871
Atomization free energy at 298.15 K (kcal/mol): -1682.679188698