Molecule SMILES: OCC(C=O)C1CCO1
Rotational constants A, B, C (GHz): 2.65296, 1.16666, 0.94528
Dipole moment mu (Debye): 2.7915
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1282.9921
Zero-point vibrational energy (Hartree): 0.157251
Internal energy at 0 K (Hartree): -460.140437
Internal energy at 298.15 K (Hartree): -460.13077
Enthalpy at 298.15 K (Hartree): -460.129825
Free energy at 298.15 K (Hartree): -460.176041
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1796.7703650421
Atomization energy at 298.15 K (kcal/mol): -1807.590502729
Atomization enthalpy at 298.15 K (kcal/mol): -1818.258783238
Atomization free energy at 298.15 K (kcal/mol): -1669.345249957