Molecule SMILES: OCC(CC=O)C1CO1
Rotational constants A, B, C (GHz): 2.58579, 1.05245, 0.81411
Dipole moment mu (Debye): 2.6309
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1397.9303
Zero-point vibrational energy (Hartree): 0.156965
Internal energy at 0 K (Hartree): -460.141899
Internal energy at 298.15 K (Hartree): -460.132383
Enthalpy at 298.15 K (Hartree): -460.131439
Free energy at 298.15 K (Hartree): -460.177124
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1797.6877832001
Atomization energy at 298.15 K (kcal/mol): -1808.602674746
Atomization enthalpy at 298.15 K (kcal/mol): -1819.271582764
Atomization free energy at 298.15 K (kcal/mol): -1670.024842204