Molecule SMILES: CCC1OCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.89773, 1.2386, 0.96153
Dipole moment mu (Debye): 3.1534
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1346
Electronic spatial extent r2 (Bohr^2): 1228.4757
Zero-point vibrational energy (Hartree): 0.133994
Internal energy at 0 K (Hartree): -458.986483
Internal energy at 298.15 K (Hartree): -458.977588
Enthalpy at 298.15 K (Hartree): -458.976644
Free energy at 298.15 K (Hartree): -459.020919
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1700.5054643701
Atomization energy at 298.15 K (kcal/mol): -1710.0329335171
Atomization enthalpy at 298.15 K (kcal/mol): -1719.515849525
Atomization free energy at 298.15 K (kcal/mol): -1585.718380545