Molecule SMILES: OCC1CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.41503, 1.09013, 1.05646
Dipole moment mu (Debye): 3.2676
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1183.3094
Zero-point vibrational energy (Hartree): 0.136206
Internal energy at 0 K (Hartree): -458.964457
Internal energy at 298.15 K (Hartree): -458.956364
Enthalpy at 298.15 K (Hartree): -458.95542
Free energy at 298.15 K (Hartree): -458.997721
Heat capacity at 298.15 K (cal/mol K): 29.901
Atomization energy at 0 K (kcal/mol): -1686.6839511361
Atomization energy at 298.15 K (kcal/mol): -1696.714682501
Atomization enthalpy at 298.15 K (kcal/mol): -1706.197598509
Atomization free energy at 298.15 K (kcal/mol): -1571.161426763