Molecule SMILES: OCC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.7381, 1.49157, 1.04839
Dipole moment mu (Debye): 3.0352
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1125.7961
Zero-point vibrational energy (Hartree): 0.151872
Internal energy at 0 K (Hartree): -384.926774
Internal energy at 298.15 K (Hartree): -384.917785
Enthalpy at 298.15 K (Hartree): -384.916841
Free energy at 298.15 K (Hartree): -384.96125
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1703.2188132861
Atomization energy at 298.15 K (kcal/mol): -1713.575849331
Atomization enthalpy at 298.15 K (kcal/mol): -1723.652388853
Atomization free energy at 298.15 K (kcal/mol): -1584.469010126